4,4-dimethylcyclohexane-1-carboxylic acid

• ChemBase ID: 240703
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)(C1CCC(CC1)(C)C)O
• Canonical SMILES: OC(=O)C1CCC(CC1)(C)C
• InChI: InChI=1S/C9H16O2/c1-9(2)5-3-7(4-6-9)8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
• InChIKey: KFFJRQIEECCAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4,4-dimethylcyclohexane-1-carboxylic acid
• Synonyms: 4,4-dimethylcyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00220442
• PubChem SID: 164296613
• PubChem CID: 13928743

CALCULATED PROPERTIES

• Acid pKa: 4.955651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8242407
• LogD (pH = 7.4): 0.065623455
• 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%