SDF/Mol File of Diethyl 3-methylglutarate (C10H18O4)
Identification of Diethyl 3-methylglutarate Chemical Compound
| Chemical Formula | C10H18O4 |
|---|---|
| Molecular Weight | 202.24752 g/mol |
| IUPAC Name | 1,5-diethyl 3-methylpentanedioate |
| SMILES String | CCOC(=O)CC(C)CC(=O)OCC |
| InChI | InChI=1S/C10H18O4/c1-4-13-9(11)6-8(3)7-10(12)14-5-2/h8H,4-7H2,1-3H3 |
| InChIKey | SEWQUYBTRMDUQS-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Diethyl 3-methylglutarate is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Diethyl 3-methylglutarate molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
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 3-methylglutarate Molecule
-
Chemical structure of Diethyl 3-methylglutarate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Diethyl 3-methylglutarate is available in chemical structure page of Diethyl 3-methylglutarate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of Diethyl 3-methylglutarate
The molecular weight of Diethyl 3-methylglutarate is available in molecular weight page of Diethyl 3-methylglutarate, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of Diethyl 3-methylglutarate
The chemical formula of Diethyl 3-methylglutarate is given in chemical formula page of Diethyl 3-methylglutarate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of Diethyl 3-methylglutarate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Diethyl 3-methylglutarate is:
InChI=1S/C10H18O4/c1-4-13-9(11)6-8(3)7-10(12)14-5-2/h8H,4-7H2,1-3H3
It can provide a standard way to encode the molecular information of Diethyl 3-methylglutarate to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Diethyl 3-methylglutarate is:
InChIKey=SEWQUYBTRMDUQS-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Diethyl 3-methylglutarate, but it needs to be linked to the full InChI to get back to the original structure of the Diethyl 3-methylglutarate since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of Diethyl 3-methylglutarate
The Diethyl 3-methylglutarate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Diethyl 3-methylglutarate including the registry numbers are listed below, if available:
- AR-1L8721
- C-51233
- Pentanedioic acid,3-methyl-, 1,5-diethyl ester
- 3-Methylpentanedioic acid diethyl ester
- 3-Methylglutaric acid diethyl ester
- Pentanedioic acid, 3-methyl-, diethyl ester
- beta-Methyl diethyl glutarate
- diethyl 3-methylpentanedioate
- Pentanedioic acid, 3-methyl-, 1,5-diethyl ester
- DIETHYL-3-METHYLGLUTARATE
- 6829-42-1
- Diethyl 3-methylglutarate
Diethyl 3-methylglutarate Identification Summary Frequently Asked Questions (FAQs)
| What’s the Diethyl 3-methylglutarate formula? |
|---|
| C10H18O4 |
| How many atoms and what elements are included in the Diethyl 3-methylglutarate molecule? |
| 32 atom(s) - 18 Hydrogen atom(s), 10 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Diethyl 3-methylglutarate structure? |
| 31 bond(s) - 13 non-H bond(s), 2 multiple bond(s), 8 rotatable bond(s), 2 double bond(s), and 2 ester(s) (aliphatic) |
| What’s the Diethyl 3-methylglutarate’s molar mass? |
| 202.24752 g/mol |
| What’s the SMILES structure of Diethyl 3-methylglutarate? |
| CCOC(=O)CC(C)CC(=O)OCC |
| What’s the InChI code of Diethyl 3-methylglutarate? |
| InChI=1S/C10H18O4/c1-4-13-9(11)6-8(3)7-10(12)14-5-2/h8H,4-7H2,1-3H3 |
| What’s the InChIKey format of Diethyl 3-methylglutarate? |
| SEWQUYBTRMDUQS-UHFFFAOYSA-N |
13
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).