(3E)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol

• ChemBase ID: 305057
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1(c(ccc(c1)/C=C/C(CO)O)OC)OC
• Canonical SMILES: OCC(/C=C/c1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C12H16O4/c1-15-11-6-4-9(7-12(11)16-2)3-5-10(14)8-13/h3-7,10,13-14H,8H2,1-2H3/b5-3+
• InChIKey: LFOKKKFXPSWWMO-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
• IUPAC Traditional name: (3E)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
• Synonyms: 4-(3,4-Dimethoxyphenyl)-3-butene-1,2-diol

Database IDs

• CAS Number: 164661-12-5

CALCULATED PROPERTIES

• Acid pKa: 13.987025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87013423
• LogD (pH = 7.4): 0.8701341
• Log P: 0.87013423
• Molar Refractivity: 62.0814 cm^3
• Polarizability: 23.80792 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder