2-benzyl-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 30035
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C1(C(C(=O)O)CCC(=O)C1)Cc1ccccc1
• Canonical SMILES: O=C1CCC(C(C1)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C14H16O3/c15-12-6-7-13(14(16)17)11(9-12)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,16,17)
• InChIKey: LCVCSJWXLZGDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-benzyl-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 2-Benzyl-4-oxo-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD01026139
• PubChem SID: 160993342
• PubChem CID: 2854386

CALCULATED PROPERTIES

• Acid pKa: 4.505008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5407552
• LogD (pH = 7.4): -0.22859642
• Log P: 2.5763304
• Molar Refractivity: 63.7319 cm^3
• Polarizability: 24.916805 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false