3-(4-ethylphenyl)but-2-enoic acid

• ChemBase ID: 279518
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C(=C(\c1ccc(cc1)CC)/C)/C(=O)O
• Canonical SMILES: CCc1ccc(cc1)/C(=C/C(=O)O)/C
• InChI: InChI=1S/C12H14O2/c1-3-10-4-6-11(7-5-10)9(2)8-12(13)14/h4-8H,3H2,1-2H3,(H,13,14)
• InChIKey: ABUQIIJZQQBUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)but-2-enoic acid
• IUPAC Traditional name: 3-(4-ethylphenyl)but-2-enoic acid
• Synonyms: 3-(4-ethylphenyl)but-2-enoic acid

Database IDs

• MDL Number: MFCD09889416
• PubChem SID: 164335428
• PubChem CID: 19830308

CALCULATED PROPERTIES

• Acid pKa: 4.9317536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7218127
• LogD (pH = 7.4): 0.95992
• Log P: 3.393471
• Molar Refractivity: 56.9841 cm^3
• Polarizability: 21.639645 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.666

Product Information

• Purity: 95%