3-methyl-5-phenylpentanoic acid

• ChemBase ID: 265448
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(CC(CCc1ccccc1)C)O
• Canonical SMILES: CC(CC(=O)O)CCc1ccccc1
• InChI: InChI=1S/C12H16O2/c1-10(9-12(13)14)7-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
• InChIKey: PLKOKNXTRCQIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenylpentanoic acid
• IUPAC Traditional name: 3-methyl-5-phenylpentanoic acid
• Synonyms: 3-methyl-5-phenylpentanoic acid

Database IDs

• MDL Number: MFCD11172878
• PubChem SID: 164321358
• PubChem CID: 13570487

CALCULATED PROPERTIES

• Acid pKa: 4.984078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6006594
• LogD (pH = 7.4): 0.8463469
• Log P: 3.2317193
• Molar Refractivity: 55.7172 cm^3
• Polarizability: 21.80968 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.21

Product Information

• Purity: 95%