2-(cyclohexylmethyl)pentanoic acid

• ChemBase ID: 274477
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: C(=O)(C(CC1CCCCC1)CCC)O
• Canonical SMILES: CCCC(C(=O)O)CC1CCCCC1
• InChI: InChI=1S/C12H22O2/c1-2-6-11(12(13)14)9-10-7-4-3-5-8-10/h10-11H,2-9H2,1H3,(H,13,14)
• InChIKey: QFRLVQNKXUNDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12794577
• PubChem SID: 164330387
• PubChem CID: 21251690

CALCULATED PROPERTIES

• Acid pKa: 5.0824394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.397613
• LogD (pH = 7.4): 1.6616789
• Log P: 3.9554503
• Molar Refractivity: 56.7985 cm^3
• Polarizability: 22.611057 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.352

Product Information

• Purity: 95%