(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol

• ChemBase ID: 305093
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1(c(c(cc(c1)/C=C/CO)OC)OC)OC
• Canonical SMILES: OC/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3/b5-4+
• InChIKey: HZDDMDAKGIRCPP-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol
• IUPAC Traditional name: (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol
• Synonyms: 3-(3,4,5-Trimethoxyphenyl)-2-propen-1-ol; 3,4,5-Trimethoxycinnamyl alcohol

Database IDs

• CAS Number: 30273-62-2

CALCULATED PROPERTIES

• Acid pKa: 15.622575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3427979
• LogD (pH = 7.4): 1.3427979
• Log P: 1.3427979
• Molar Refractivity: 62.5821 cm^3
• Polarizability: 23.865238 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil