Structure & Deep Data of DIETHYL METHYLMALONATE (C8H14O4)
Identification of DIETHYL METHYLMALONATE Chemical Compound
Chemical Formula | C8H14O4 |
---|---|
Molecular Weight | 174.19436 g/mol |
IUPAC Name | 1,3-diethyl 2-methylpropanedioate |
SMILES String | CCOC(=O)C(C)C(=O)OCC |
InChI | InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3 |
InChIKey | UPQZOUHVTJNGFK-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The DIETHYL METHYLMALONATE molecule contains a total of 25 bond(s). There are 11 non-H bond(s), 2 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), and 2 ester(s) (aliphatic). Images of the chemical structure of DIETHYL METHYLMALONATE are given below:
The 2D chemical structure image of DIETHYL METHYLMALONATE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of DIETHYL METHYLMALONATE are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of DIETHYL METHYLMALONATE is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of DIETHYL METHYLMALONATE. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of DIETHYL METHYLMALONATE is provided here.
The DIETHYL METHYLMALONATE molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the DIETHYL METHYLMALONATE molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of DIETHYL METHYLMALONATE can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
Search Another Chemical Structure
Enter another compound to search for chemical structure:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying DIETHYL METHYLMALONATE Molecule
-
SMILES (Simplified Molecular-Input Line-Entry System) string of DIETHYL METHYLMALONATE
The SMILES string of DIETHYL METHYLMALONATE is CCOC(=O)C(C)C(=O)OCC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the DIETHYL METHYLMALONATE.
-
Structure Data File (SDF/MOL File) of DIETHYL METHYLMALONATE
The structure data file (SDF/MOL File) of DIETHYL METHYLMALONATE is available for download in the SDF page of DIETHYL METHYLMALONATE, which provides the information about the atoms, bonds, connectivity and coordinates of DIETHYL METHYLMALONATE. The DIETHYL METHYLMALONATE structure data file can be imported to most of the cheminformatics software systems and applications.
-
Chemical formula of DIETHYL METHYLMALONATE
The molecular formula of DIETHYL METHYLMALONATE is available in chemical formula page of DIETHYL METHYLMALONATE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
Molecular weight of DIETHYL METHYLMALONATE
The molecular weight of DIETHYL METHYLMALONATE is available in molecular weight page of DIETHYL METHYLMALONATE, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
-
Other names (synonyms) or registry numbers of DIETHYL METHYLMALONATE
The DIETHYL METHYLMALONATE compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of DIETHYL METHYLMALONATE including the various registry numbers, if available:
- 581796-71-6
- Z1258578268
- F0001-1595
- PROPYL, 3-ETHOXY-2-(ETHOXYCARBONYL)-3-OXO-
- I14-1443
- Diethyl methylmalonate, puriss., >=99.0% (GC)
- C-05839
- Propanedioicacid, 2-methyl-, 1,3-diethyl ester
- Propanedioic acid, 2-methyl-, diethyl ester
- Malonic acid, methyl-, diethyl ester (8CI)
- M0366
- H383
- 141885-94-1
- 2-methyl-propanedioic acid diethyl ester
- RTR-037263
- Methylpropanedioic acid, diethyl ester
- Methyl-propanedioic acid diethyl ester
- MFCD00009162
- ANW-33612
- Methylpropanedioic acid diethyl ester
- diethyl 2-methylpropane-1,3-dioate
- DIETHYL METHYLMALONATE, TECH
- 2-methyl-malonic acid diethyl ester
- 2-Methylmalonic acid diethyl ester
- Methylmalonic acid, diethyl ester
- Methyl-malonic acid diethyl ester
- methylmalonic acid diethylester
- Diethyl methylmalonate, 99%
- 2-Methylmalonic acid diethyl
- diethyl alpha-methylmalonate
- diethyl 2-methyl-malonate
- diethyl monomethylmalonate
- diethyl methyl-malonate
- Ethyl methylmalonate (VAN)
- M-4140
- Propanedioic acid, 2-methyl-, 1,3-diethyl ester
- DIETHYLMETHYLMALONATE
- Malonic acid, methyl-, diethyl ester
- diethyl methylpropanedioate
- Ethyl methylmalonate
- diethyl 2-methylpropanedioate
- Propanedioic acid, methyl-, diethyl ester
- Diethyl 2-methylmalonate
- Methylmalonic acid diethyl ester
- 609-08-5
- DIETHYL METHYLMALONATE
DIETHYL METHYLMALONATE Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of DIETHYL METHYLMALONATE? |
---|
C8H14O4 |
How many atoms and what are the elements included the DIETHYL METHYLMALONATE molecule? |
26 atom(s) - 14 Hydrogen atom(s), 8 Carbon atom(s), and 4 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the DIETHYL METHYLMALONATE structure? |
25 bond(s) - 11 non-H bond(s), 2 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), and 2 ester(s) (aliphatic) |
What’s the DIETHYL METHYLMALONATE’s molecular weight? |
174.19436 g/mol |
What’s the SMILES code of DIETHYL METHYLMALONATE? |
CCOC(=O)C(C)C(=O)OCC |
What’s the InChI string of DIETHYL METHYLMALONATE? |
InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3 |
What’s the InChIKey code of DIETHYL METHYLMALONATE? |
UPQZOUHVTJNGFK-UHFFFAOYSA-N |
149
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).