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

• ChemBase ID: 125362
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: c1c(cc(cc1O)O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc(O)cc(c1)O
• InChI: InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)
• InChIKey: MFFCZSWTQMCKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dihydroxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3,5-dihydroxyphenyl)prop-2-enoic acid
• Synonyms: 3,5-Dihydroxycinnamic acid

Database IDs

• CAS Number: 28374-93-8
• PubChem SID: 162219712
• PubChem CID: 6443769
• Wikipedia Title: 3,5-Dihydroxycinnamic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.8346462
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.1398758
• LogD (pH = 7.4): -1.724488
• Log P: 1.5289556
• Molar Refractivity: 47.0217 cm^3
• Polarizability: 17.451479 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true