3-phenylpent-4-enoic acid

• ChemBase ID: 244173
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=O)(CC(C=C)c1ccccc1)O
• Canonical SMILES: C=CC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H12O2/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,12,13)
• InChIKey: QENLDXDXWGMLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpent-4-enoic acid
• IUPAC Traditional name: 3-phenylpent-4-enoic acid
• Synonyms: 3-phenylpent-4-enoic acid

Database IDs

• MDL Number: MFCD20638263
• PubChem SID: 164300083
• PubChem CID: 10821157

CALCULATED PROPERTIES

• Acid pKa: 4.7815375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6893778
• LogD (pH = 7.4): -0.08606418
• Log P: 2.4831626
• Molar Refractivity: 51.1603 cm^3
• Polarizability: 19.801935 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.347

Product Information

• Purity: 95%