3-(2,6-dimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 86129
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O=C(/C=C/c1c(cccc1OC)OC)O
• Canonical SMILES: COc1cccc(c1/C=C/C(=O)O)OC
• InChI: InChI=1S/C11H12O4/c1-14-9-4-3-5-10(15-2)8(9)6-7-11(12)13/h3-7H,1-2H3,(H,12,13)
• InChIKey: WILLCJDOWRLEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,6-dimethoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(2,6-dimethoxyphenyl)acrylic acid

Database IDs

• MDL Number: MFCD00174329
• PubChem SID: 162073245
• PubChem CID: 5399106

CALCULATED PROPERTIES

• Acid pKa: 4.099404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4064318
• LogD (pH = 7.4): -1.2785702
• Log P: 1.8207437
• Molar Refractivity: 55.9863 cm^3
• Polarizability: 21.253454 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true