3-(4-methoxyphenyl)pent-2-enoic acid

• ChemBase ID: 241666
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=C(\c1ccc(cc1)OC)/CC)/C(=O)O
• Canonical SMILES: CC/C(=C\C(=O)O)/c1ccc(cc1)OC
• InChI: InChI=1S/C12H14O3/c1-3-9(8-12(13)14)10-4-6-11(15-2)7-5-10/h4-8H,3H2,1-2H3,(H,13,14)
• InChIKey: PNGLWXCBVRIOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)pent-2-enoic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)pent-2-enoic acid
• Synonyms: 3-(4-methoxyphenyl)pent-2-enoic acid

Database IDs

• MDL Number: MFCD09889443
• PubChem SID: 164297576
• PubChem CID: 24259938

CALCULATED PROPERTIES

• Acid pKa: 4.476217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.660665
• LogD (pH = 7.4): -0.10573456
• Log P: 2.7223783
• Molar Refractivity: 58.4061 cm^3
• Polarizability: 22.390625 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.086

Product Information

• Purity: 95%