2-(3-methylcyclohexyl)acetic acid

• ChemBase ID: 267159
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)(CC1CC(CCC1)C)O
• Canonical SMILES: CC1CCCC(C1)CC(=O)O
• InChI: InChI=1S/C9H16O2/c1-7-3-2-4-8(5-7)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: AEWINPKFTZLDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylcyclohexyl)acetic acid
• IUPAC Traditional name: (3-methylcyclohexyl)acetic acid
• Synonyms: 2-(3-methylcyclohexyl)acetic acid

Database IDs

• MDL Number: MFCD11172901
• PubChem SID: 164323069
• PubChem CID: 23387264

CALCULATED PROPERTIES

• Acid pKa: 5.000402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7471566
• LogD (pH = 7.4): -0.0044817985
• Log P: 2.365777
• Molar Refractivity: 42.9696 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.975

Product Information

• Purity: 95%