Formula 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 |
Chemical Formula Description
The 3-Oxaadipic acid dimethyl ester molecule contains a total of 24 atom(s). There are 12 Hydrogen atom(s), 7 Carbon atom(s), and 5 Oxygen atom(s). A chemical formula of 3-Oxaadipic acid dimethyl ester can therefore be written as:
C7H12O5
The chemical formula of 3-Oxaadipic acid dimethyl ester shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying 3-Oxaadipic acid dimethyl ester Molecule
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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 providing the information about the atoms, bonds, connectivity and coordinates of 3-Oxaadipic acid dimethyl ester, which is not completely available in the chemical formula representation. The 3-Oxaadipic acid dimethyl ester structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 3-Oxaadipic acid dimethyl ester
The chemical structure image of 3-Oxaadipic acid dimethyl ester is available in chemical structure page of 3-Oxaadipic acid dimethyl ester, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 3-Oxaadipic acid dimethyl ester and the chemical bonds that hold the atoms together.
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Molecular weight of 3-Oxaadipic acid dimethyl ester
The molecular weight of 3-Oxaadipic acid dimethyl ester is available in molecular weight page of 3-Oxaadipic acid dimethyl ester, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of 3-Oxaadipic acid dimethyl ester.
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InChI (IUPAC International Chemical Identifier) information of 3-Oxaadipic acid dimethyl ester
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 3-Oxaadipic acid dimethyl ester is:
InChI=1S/C7H12O5/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3
It can provide a standard 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
The InChIKey may allow easier web searches for 3-Oxaadipic acid dimethyl ester, but it needs to be linked to the full InChI to get back to the original structure of the 3-Oxaadipic acid dimethyl ester since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-Oxaadipic acid dimethyl ester
The 3-Oxaadipic acid dimethyl ester compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 3-Oxaadipic acid dimethyl ester including the registry numbers is given below, if available:
- 3210-60-4
- 3-Oxaadipic acid dimethyl ester
3-Oxaadipic acid dimethyl ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 3-Oxaadipic acid dimethyl ester? |
|---|
| C7H12O5 |
| How many atoms and what are they in the 3-Oxaadipic acid dimethyl ester structure? |
| 24 atom(s) - 12 Hydrogen atom(s), 7 Carbon atom(s), and 5 Oxygen atom(s) |
| How many chemical bonds and what are they 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 molecular weight of 3-Oxaadipic acid dimethyl ester? |
| 176.16718 g/mol |
| What’s the SMILES string of 3-Oxaadipic acid dimethyl ester? |
| COC(=O)CCOCC(=O)OC |
| What’s the InChI 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 of 3-Oxaadipic acid dimethyl ester? |
| YYUZBHSICSFGKN-UHFFFAOYSA-N |
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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).