Formula 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 |
Chemical Formula Description
The Diethyl 3-methylglutarate molecule contains a total of 32 atom(s). There are 18 Hydrogen atom(s), 10 Carbon atom(s), and 4 Oxygen atom(s). A chemical formula of Diethyl 3-methylglutarate can therefore be written as:
C10H18O4
The chemical formula of Diethyl 3-methylglutarate 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 Diethyl 3-methylglutarate Molecule
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Structure Data File (SDF/MOL File) of Diethyl 3-methylglutarate
The structure data file (SDF/MOL File) of Diethyl 3-methylglutarate is available for download in the SDF page of Diethyl 3-methylglutarate providing the information about the atoms, bonds, connectivity and coordinates of Diethyl 3-methylglutarate, which is not completely available in the chemical formula representation. The Diethyl 3-methylglutarate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Diethyl 3-methylglutarate
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 in the chemical formula of Diethyl 3-methylglutarate and the chemical bonds that hold the atoms together.
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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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Diethyl 3-methylglutarate.
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InChI (IUPAC International Chemical Identifier) information of Diethyl 3-methylglutarate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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.
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Other names (synonyms) or registry numbers of Diethyl 3-methylglutarate
The Diethyl 3-methylglutarate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Diethyl 3-methylglutarate including the registry numbers is given 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 chemical formula of Diethyl 3-methylglutarate? |
|---|
| C10H18O4 |
| How many atoms and what are they in the Diethyl 3-methylglutarate structure? |
| 32 atom(s) - 18 Hydrogen atom(s), 10 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what are they 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 molecular weight of Diethyl 3-methylglutarate? |
| 202.24752 g/mol |
| What’s the SMILES string of Diethyl 3-methylglutarate? |
| CCOC(=O)CC(C)CC(=O)OCC |
| What’s the InChI 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 of Diethyl 3-methylglutarate? |
| SEWQUYBTRMDUQS-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).