Cyclohexanepropanoic acid, 3-methyl-2-oxo-, methyl ester
Basic information
- CAS
53068-90-9- Standard SMILES
COC(=O)CCC1CCCC(C)C1=O- InChIKey
AMBRDGCMBMLDHE-UHFFFAOYSA-N- Molecular formula
- C11H18O3
- Average molar mass
- 198.26 g/mol
- Monoisotopic mass
- 198.12559443
Names & identifiers
- Preferred name
- Cyclohexanepropanoic acid, 3-methyl-2-oxo-, methyl ester
- IUPAC
- methyl 3-(3-methyl-2-oxocyclohexyl)propanoate
Names & synonyms
methyl 3-(3-methyl-2-oxocyclohexyl)propanoate53068-90-9Cyclohexanepropanoic acid, 3-methyl-2-oxo-, methyl estermethyl 3-(3-methyl-2-oxocyclohexyl)propionateSCHEMBL9013962DTXSID50391450AKOS024325040
Database identifiers
- CAS
53068-90-9- PubChem CID
- 3322754
- DTXSID
DTXSID50391450
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
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Compound notes
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