(2E)-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol

• ChemBase ID: 306286
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(ccc(c1)/C=C/CO)OC)OC
• Canonical SMILES: OC/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+
• InChIKey: OYICGYUCCHVYRR-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
• Synonyms: 3,4-Dimethoxycinnamyl alcohol

Database IDs

• CAS Number: 40918-90-9

CALCULATED PROPERTIES

• Acid pKa: 15.622894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5004692
• LogD (pH = 7.4): 1.5004692
• Log P: 1.5004692
• Molar Refractivity: 56.1189 cm^3
• Polarizability: 21.336767 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder