4-phenylpentanoic acid

• ChemBase ID: 239443
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(CCC(c1ccccc1)C)O
• Canonical SMILES: CC(c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C11H14O2/c1-9(7-8-11(12)13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
• InChIKey: UIIMQLPOAXFKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpentanoic acid
• IUPAC Traditional name: 4-phenylpentanoic acid
• Synonyms: 4-phenylpentanoic acid

Database IDs

• MDL Number: MFCD00086322
• PubChem SID: 164295353
• PubChem CID: 27877

CALCULATED PROPERTIES

• Acid pKa: 4.8646746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0619214
• LogD (pH = 7.4): 0.29248944
• Log P: 2.7871506
• Molar Refractivity: 51.1162 cm^3
• Polarizability: 20.042637 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.681

Product Information

• Purity: 95%