2-methyl-5-phenylpentanoic acid

• ChemBase ID: 247175
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(C(CCCc1ccccc1)C)O
• Canonical SMILES: OC(=O)C(CCCc1ccccc1)C
• InChI: InChI=1S/C12H16O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,13,14)
• InChIKey: ASZIHXOIQJBLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-phenylpentanoic acid
• IUPAC Traditional name: 2-methyl-5-phenylpentanoic acid
• Synonyms: 2-methyl-5-phenylpentanoic acid

Database IDs

• MDL Number: MFCD14676883
• PubChem SID: 164303085
• PubChem CID: 13462814

CALCULATED PROPERTIES

• Acid pKa: 4.9432464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8250377
• LogD (pH = 7.4): 1.0646813
• Log P: 3.4876864
• Molar Refractivity: 55.7431 cm^3
• Polarizability: 21.809694 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%