3-(3-methoxyphenyl)but-2-enoic acid

• ChemBase ID: 235802
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=C\C(=O)O)(/c1cc(OC)ccc1)\C
• Canonical SMILES: COc1cccc(c1)/C(=C/C(=O)O)/C
• InChI: InChI=1S/C11H12O3/c1-8(6-11(12)13)9-4-3-5-10(7-9)14-2/h3-7H,1-2H3,(H,12,13)
• InChIKey: GTVHLYBUAHVRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172816
• PubChem SID: 164291712
• PubChem CID: 28791457

CALCULATED PROPERTIES

• Acid pKa: 4.400565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1467477
• LogD (pH = 7.4): -0.60975724
• Log P: 2.2778096
• Molar Refractivity: 53.8051 cm^3
• Polarizability: 20.551926 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.557

Product Information

• Purity: 95%