3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 125489
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: COc1cc(cc(c1O)O)/C=C/C(=O)O
• Canonical SMILES: COc1cc(/C=C/C(=O)O)cc(c1O)O
• InChI: InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)
• InChIKey: YFXWTVLDSKSYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 5-hydroxyferulic acid
• Synonyms: 5-Hydroxyferulic acid

Database IDs

• CAS Number: 1782-55-4
• PubChem SID: 162219839
• PubChem CID: 446834
• Wikipedia Title: 5-Hydroxyferulic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.6917255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.43556115
• LogD (pH = 7.4): -1.9411094
• Log P: 1.3712844
• Molar Refractivity: 53.4849 cm^3
• Polarizability: 20.006016 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true