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

• ChemBase ID: 271467
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=C(\Cc1c(OC)cccc1)/C)/C(=O)O
• Canonical SMILES: COc1ccccc1C/C(=C/C(=O)O)/C
• InChI: InChI=1S/C12H14O3/c1-9(8-12(13)14)7-10-5-3-4-6-11(10)15-2/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: DXFINYUXSFQEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12767050
• PubChem SID: 164327377
• PubChem CID: 50989195

CALCULATED PROPERTIES

• Acid pKa: 4.5579495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5957236
• LogD (pH = 7.4): -0.17790177
• Log P: 2.5836449
• Molar Refractivity: 58.4061 cm^3
• Polarizability: 22.319796 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.616

Product Information

• Purity: 95%