3-[2,4-dimethoxy-5-(methoxycarbonyl)phenyl]prop-2-enoic acid

• ChemBase ID: 82174
• Molecular Formular: C13H14O6
• Molecular Mass: 266.24666
• Monoisotopic Mass: 266.07903817
• SMILES: O=C(c1cc(c(cc1OC)OC)/C=C/C(=O)O)OC
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/C(=O)O)C(=O)OC
• InChI: InChI=1S/C13H14O6/c1-17-10-7-11(18-2)9(13(16)19-3)6-8(10)4-5-12(14)15/h4-7H,1-3H3,(H,14,15)
• InChIKey: QCXDXUQOIRUTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,4-dimethoxy-5-(methoxycarbonyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2,4-dimethoxy-5-(methoxycarbonyl)phenyl]prop-2-enoic acid
• Synonyms: 3-[2,4-dimethoxy-5-(methoxycarbonyl)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD01313930
• PubChem SID: 162069293
• PubChem CID: 5708926

CALCULATED PROPERTIES

• Acid pKa: 3.6928015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.01845966
• LogD (pH = 7.4): -1.4841385
• Log P: 1.8242207
• Molar Refractivity: 68.0116 cm^3
• Polarizability: 25.740778 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true