4-oxo-1-phenylcyclohexane-1-carboxylic acid

• ChemBase ID: 811359
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: C1(CCC(=O)CC1)(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1(CCC(=O)CC1)c1ccccc1
• InChI: InChI=1S/C13H14O3/c14-11-6-8-13(9-7-11,12(15)16)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)
• InChIKey: GLXVJOPRMXBHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1-phenylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-oxo-1-phenylcyclohexane-1-carboxylic acid
• Synonyms: 4-OXO-1-PHENYLCYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 75945-91-4

CALCULATED PROPERTIES

• Acid pKa: 4.2985206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.174829
• LogD (pH = 7.4): -0.56331307
• Log P: 2.400757
• Molar Refractivity: 59.0833 cm^3
• Polarizability: 23.076351 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%