2-(cyclohexylmethyl)-3-methylbutanoic acid

• ChemBase ID: 275367
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: C(=O)(C(CC1CCCCC1)C(C)C)O
• Canonical SMILES: CC(C(C(=O)O)CC1CCCCC1)C
• InChI: InChI=1S/C12H22O2/c1-9(2)11(12(13)14)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3,(H,13,14)
• InChIKey: LYLMAUPUTGVDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylmethyl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(cyclohexylmethyl)-3-methylbutanoic acid
• Synonyms: 2-(cyclohexylmethyl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD12794610
• PubChem SID: 164331277
• PubChem CID: 22906769

CALCULATED PROPERTIES

• Acid pKa: 5.0788507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2374673
• LogD (pH = 7.4): 1.5007663
• Log P: 3.7979007
• Molar Refractivity: 56.7461 cm^3
• Polarizability: 22.611057 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.222

Product Information

• Purity: 95%