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

• ChemBase ID: 242937
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C(=O)(C1CC(C(=O)CC1)C)O
• Canonical SMILES: OC(=O)C1CCC(=O)C(C1)C
• InChI: InChI=1S/C8H12O3/c1-5-4-6(8(10)11)2-3-7(5)9/h5-6H,2-4H2,1H3,(H,10,11)
• InChIKey: XXRPOQQKFJTUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 3-methyl-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 3-methyl-4-oxocyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD20638867
• PubChem SID: 164298847
• PubChem CID: 17997260

CALCULATED PROPERTIES

• Acid pKa: 4.4159374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13702826
• LogD (pH = 7.4): -1.6217402
• Log P: 1.2539251
• Molar Refractivity: 39.0618 cm^3
• Polarizability: 15.377186 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): -0.133

Product Information

• Purity: 95%