Molecular Weight of 3-Oxaadipic acid dimethyl ester (C7H12O5)
Identification of 3-Oxaadipic acid dimethyl ester Chemical Compound
Chemical Formula | C7H12O5 |
---|---|
Molecular Weight | 176.16718 g/mol |
IUPAC Name | methyl 3-(2-methoxy-2-oxoethoxy)propanoate |
SMILES String | COC(=O)CCOCC(=O)OC |
InChI | InChI=1S/C7H12O5/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3 |
InChIKey | YYUZBHSICSFGKN-UHFFFAOYSA-N |
Molecular Weight Description
The 3-Oxaadipic acid dimethyl ester molecule consists of 12 Hydrogen atom(s), 7 Carbon atom(s), and 5 Oxygen atom(s) - a total of 24 atom(s). The molecular weight of 3-Oxaadipic acid dimethyl ester is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 176.16718 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
chemical table area
Search Another Molecular Weight
Enter another compound to search for molecular weight:
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 3-Oxaadipic acid dimethyl ester Molecule
-
Structure Data File (SDF/MOL File) of 3-Oxaadipic acid dimethyl ester
The structure data file (SDF/MOL File) of 3-Oxaadipic acid dimethyl ester is available for download in the SDF page of 3-Oxaadipic acid dimethyl ester, which provides the information on atoms, bonds, connectivity and coordinates of 3-Oxaadipic acid dimethyl ester. The 3-Oxaadipic acid dimethyl ester structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
-
Chemical structure of 3-Oxaadipic acid dimethyl ester
The molecular structure image of 3-Oxaadipic acid dimethyl ester is available in chemical structure page of 3-Oxaadipic acid dimethyl ester, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in 3-Oxaadipic acid dimethyl ester and the chemical bonds that hold the atoms together.
-
Chemical formula of 3-Oxaadipic acid dimethyl ester
The molecular formula of 3-Oxaadipic acid dimethyl ester is given in chemical formula page of 3-Oxaadipic acid dimethyl ester, 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 3-Oxaadipic acid dimethyl ester
In addition to the molecular weight information, the structural information of 3-Oxaadipic acid dimethyl ester in a textual expression is available via InChi. The full standard InChI of 3-Oxaadipic acid dimethyl ester is given below:
InChI=1S/C7H12O5/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3
It can provide a way to encode the molecular information of 3-Oxaadipic acid dimethyl ester 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 3-Oxaadipic acid dimethyl ester is:
InChIKey=YYUZBHSICSFGKN-UHFFFAOYSA-N
It may allow easier web searches for 3-Oxaadipic acid dimethyl ester. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the 3-Oxaadipic acid dimethyl ester as the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of 3-Oxaadipic acid dimethyl ester
There may be different names of the 3-Oxaadipic acid dimethyl ester compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- 3210-60-4
- 3-Oxaadipic acid dimethyl ester
3-Oxaadipic acid dimethyl ester Identification Summary Frequently Asked Questions (FAQs)
What’s the formula of 3-Oxaadipic acid dimethyl ester? |
---|
C7H12O5 |
How many atoms and what are the elements in the 3-Oxaadipic acid dimethyl ester molecule? |
24 atom(s) - 12 Hydrogen atom(s), 7 Carbon atom(s), and 5 Oxygen atom(s) |
How many chemical bonds and what types of bonds are in the 3-Oxaadipic acid dimethyl ester structure? |
23 bond(s) - 11 non-H bond(s), 2 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), 2 ester(s) (aliphatic), and 1 ether(s) (aliphatic) |
What’s the molar mass of 3-Oxaadipic acid dimethyl ester? |
176.16718 g/mol |
What’s the SMILES format of 3-Oxaadipic acid dimethyl ester? |
COC(=O)CCOCC(=O)OC |
What’s the InChI format of 3-Oxaadipic acid dimethyl ester? |
InChI=1S/C7H12O5/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3 |
What’s the InChIKey string of 3-Oxaadipic acid dimethyl ester? |
YYUZBHSICSFGKN-UHFFFAOYSA-N |
37
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).