2-(cyclohexylmethyl)butanoic acid

• ChemBase ID: 274922
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C(=O)(C(CC1CCCCC1)CC)O
• Canonical SMILES: CCC(C(=O)O)CC1CCCCC1
• InChI: InChI=1S/C11H20O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3,(H,12,13)
• InChIKey: GDZWTZDSOFTWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylmethyl)butanoic acid
• IUPAC Traditional name: 2-(cyclohexylmethyl)butanoic acid
• Synonyms: 2-(cyclohexylmethyl)butanoic acid

Database IDs

• MDL Number: MFCD12794552
• PubChem SID: 164330832
• PubChem CID: 13806054

CALCULATED PROPERTIES

• Acid pKa: 5.0472293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.927319
• LogD (pH = 7.4): 1.1841784
• Log P: 3.5108817
• Molar Refractivity: 52.1975 cm^3
• Polarizability: 20.77036 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.823

Product Information

• Purity: 95%