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

• ChemBase ID: 244247
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C1(C(=O)O)C(CC(=O)CC1)C
• Canonical SMILES: O=C1CCC(C(C1)C)C(=O)O
• InChI: InChI=1S/C8H12O3/c1-5-4-6(9)2-3-7(5)8(10)11/h5,7H,2-4H2,1H3,(H,10,11)
• InChIKey: HUZUVHCSCARZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 2-methyl-4-oxocyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD20641494
• PubChem SID: 164300157
• PubChem CID: 12561746

CALCULATED PROPERTIES

• Acid pKa: 4.412349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.122241765
• LogD (pH = 7.4): -1.8804936
• Log P: 0.9979579
• Molar Refractivity: 39.0359 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

• Hydrophobicity(logP): -0.133

Product Information

• Purity: 95%