3-(2,5-dimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 796352
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(O)C=Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C=CC(=O)O)OC
• InChI: InChI=1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)
• InChIKey: JPQWWJZORKTMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(2,5-DiMethoxyphenyl)acrylic acid

Database IDs

• CAS Number: 10538-51-9

CALCULATED PROPERTIES

• Acid pKa: 4.0716777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37994528
• LogD (pH = 7.4): -1.2957826
• Log P: 1.8207437
• Molar Refractivity: 55.9863 cm^3
• Polarizability: 21.251213 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%