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Molecule
1,3-Dimethyl 1,3-Cyclopentanedicarboxylate
CAS: 2435-36-1 · C9H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2435-36-1
- Molecular Formula
- C9H14O4
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
2435-36-1
SMILES
COC(=O)C1CCC(C(=O)OC)C1
InChI Key
SQFQEQDRLAZVJQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O4/c1-12-8(10)6-3-4-7(5-6)9(11)13-2/h6-7H,3-5H2,1-2H3
Names and Synonyms
- 1,3-Dimethyl 1,3-Cyclopentanedicarboxylate Synonym
- 1,3-Cyclopentanedicarboxylic acid, 1,3-dimethyl ester Synonym
- 1,3-Cyclopentanedicarboxylic acid, dimethyl ester Synonym
- 1,3-Dimethyl 1,3-cyclopentanedicarboxylate Synonym
- 1,3-Bis(methoxycarbonyl)cyclopentane Synonym
- Dimethyl cyclopentane-1,3-dicarboxylate Synonym
- Dimethyl cyclopentan-1,3-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999997 g/mol | RDKit | |
| 186.207 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1CCC(C(=O)OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O4/c1-12-8(10)6-3-4-7(5-6)9(11)13-2/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQFQEQDRLAZVJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dimethyl 1,3-cyclopentanedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.7486999999999998 | RDKit |
| 0.7487 | RDKit | |
| Molar Refractivity | 44.86300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 186.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O4.
