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Molecule
Methyl 3-Oxo-2-(2-Penten-1-Yl)Cyclopentaneacetate
CAS: 39924-52-2 · C13H20O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39924-52-2
- Molecular Formula
- C13H20O3
- Molecular Mass
- 224.30 g/mol
Identifiers
CAS Registry Number
39924-52-2
SMILES
CCC=CCC1C(=O)CCC1CC(=O)OC
InChI Key
GEWDNTWNSAZUDX-UHFFFAOYSA-N
InChI
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3
Names and Synonyms
- Methyl 3-Oxo-2-(2-Penten-1-Yl)Cyclopentaneacetate Synonym
- Cyclopentaneacetic acid, 3-oxo-2-(2-penten-1-yl)-, methyl ester Synonym
- Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester Synonym
- Methyl 3-oxo-2-(2-penten-1-yl)cyclopentaneacetate Synonym
- Methyl 2-pentenyl-3-oxocyclopentaneacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.30 g/mol | CAS Common Chemistry |
| 224.29999999999995 g/mol | RDKit | |
| 224.3 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC1CCC(=O)C1CC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GEWDNTWNSAZUDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-oxo-2-(2-penten-1-yl)cyclopentaneacetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.501100000000001 | RDKit |
| 2.5011 | RDKit | |
| Molar Refractivity | 61.902000000000044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 224.1412445 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 224.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O3.
