2-(2-methylcyclohexyl)acetic acid

• ChemBase ID: 264081
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)(CC1C(C)CCCC1)O
• Canonical SMILES: OC(=O)CC1CCCCC1C
• InChI: InChI=1S/C9H16O2/c1-7-4-2-3-5-8(7)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: XZOWBIJUQVPEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172902
• PubChem SID: 164319991
• PubChem CID: 3367086

CALCULATED PROPERTIES

• Acid pKa: 5.000269
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7470555
• LogD (pH = 7.4): -0.0046052714
• 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%