2-(4-oxocyclohexyl)acetic acid

• ChemBase ID: 307626
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C(=O)(CC1CCC(=O)CC1)O
• Canonical SMILES: OC(=O)CC1CCC(=O)CC1
• InChI: InChI=1S/C8H12O3/c9-7-3-1-6(2-4-7)5-8(10)11/h6H,1-5H2,(H,10,11)
• InChIKey: JZAWBDIRCFFJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxocyclohexyl)acetic acid
• IUPAC Traditional name: (4-oxocyclohexyl)acetic acid
• Synonyms: (4-oxocyclohexyl)acetic acid

Database IDs

• CAS Number: 52263-23-7
• MDL Number: MFCD09864369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17589575
• LogD (pH = 7.4): -1.9405745
• Log P: 0.89954025
• Molar Refractivity: 39.0624 cm^3
• Polarizability: 15.377186 Å^3
• Polar Surface Area: 54.37 Å^2