4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

• ChemBase ID: 815781
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C(=O)(O)C=CC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C=CC(=O)O
• InChI: InChI=1S/C11H10O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: WORYXBDHTBWLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: 4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
• Synonyms: 3-(4-METHOXYBENZOYL)ACRYLIC ACID

Database IDs

• CAS Number: 5711-41-1

CALCULATED PROPERTIES

• Acid pKa: 2.5815609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2681782
• LogD (pH = 7.4): -1.9520496
• Log P: 1.5556535
• Molar Refractivity: 54.8873 cm^3
• Polarizability: 20.565191 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%