3,3-dimethylcyclohexane-1-carboxylic acid

• ChemBase ID: 238513
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)(C1CC(CCC1)(C)C)O
• Canonical SMILES: OC(=O)C1CCCC(C1)(C)C
• InChI: InChI=1S/C9H16O2/c1-9(2)5-3-4-7(6-9)8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
• InChIKey: JVTKAQYLRKDVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 3,3-dimethylcyclohexane-1-carboxylic acid
• Synonyms: 3,3-dimethylcyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD20328521
• PubChem SID: 164294423
• PubChem CID: 64468465

CALCULATED PROPERTIES

• Acid pKa: 4.955388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8240365
• LogD (pH = 7.4): 0.06538153
• Log P: 2.4772227
• Molar Refractivity: 42.8696 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%