1-methyl-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 796263
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C1(CCC(=O)CC1)(C(=O)O)C
• Canonical SMILES: O=C1CCC(CC1)(C)C(=O)O
• InChI: InChI=1S/C8H12O3/c1-8(7(10)11)4-2-6(9)3-5-8/h2-5H2,1H3,(H,10,11)
• InChIKey: YRFRXDSPVDAITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-oxocyclohexane-1-carboxylic acid
• Synonyms: Cyclohexanecarboxylic acid, 1-methyl-4-oxo-

Database IDs

• CAS Number: 24463-41-0

CALCULATED PROPERTIES

• Acid pKa: 4.3713613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.108885154
• LogD (pH = 7.4): -1.6429601
• Log P: 1.2669531
• Molar Refractivity: 38.9883 cm^3
• Polarizability: 15.377186 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%