2,2-dimethyl-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 291715
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: CC1(C)CC(=O)CCC1C(=O)O
• Canonical SMILES: O=C1CCC(C(C1)(C)C)C(=O)O
• InChI: InChI=1S/C9H14O3/c1-9(2)5-6(10)3-4-7(9)8(11)12/h7H,3-5H2,1-2H3,(H,11,12)
• InChIKey: NZSQDCPBCNZMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 2,2-Dimethyl-4-oxocyclohexanecarboxylic acid

Database IDs

• CAS Number: 4029-26-9
• MDL Number: MFCD11520353
• PubChem SID: 180677246
• PubChem CID: 52911205

CALCULATED PROPERTIES

• Acid pKa: 4.505318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2627103
• LogD (pH = 7.4): -1.5066706
• Log P: 1.298005
• Molar Refractivity: 43.511 cm^3
• Polarizability: 17.203985 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%