4-(4-methylphenyl)but-3-enoic acid

• ChemBase ID: 236400
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=O)(O)C/C=C/c1ccc(cc1)C
• Canonical SMILES: OC(=O)C/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C11H12O2/c1-9-5-7-10(8-6-9)3-2-4-11(12)13/h2-3,5-8H,4H2,1H3,(H,12,13)
• InChIKey: PTWYCWPHQZDKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)but-3-enoic acid
• IUPAC Traditional name: 4-(4-methylphenyl)but-3-enoic acid
• Synonyms: 4-(4-methylphenyl)but-3-enoic acid

Database IDs

• MDL Number: MFCD11168317
• PubChem SID: 164292310
• PubChem CID: 14954828

CALCULATED PROPERTIES

• Acid pKa: 4.7495246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9135675
• LogD (pH = 7.4): 0.13678277
• Log P: 2.7343311
• Molar Refractivity: 52.7254 cm^3
• Polarizability: 19.799133 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.677

Product Information

• Purity: 95%