(3E)-4-(3,4-dimethoxyphenyl)but-3-en-1-ol

• ChemBase ID: 304954
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(ccc(c1)/C=C/CCO)OC)OC
• Canonical SMILES: OCC/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3/b5-3+
• InChIKey: HJXARZMWFOEQTO-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(3,4-dimethoxyphenyl)but-3-en-1-ol
• IUPAC Traditional name: (3E)-4-(3,4-dimethoxyphenyl)but-3-en-1-ol
• Synonyms: (E)-4-(3,4-Dimethoxyphenyl)but-3-en-1-ol; 4-(3,4-Dimethoxyphenyl)-3-buten-1-ol

Database IDs

• CAS Number: 69768-97-4

CALCULATED PROPERTIES

• Acid pKa: 15.940282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7891304
• LogD (pH = 7.4): 1.7891304
• Log P: 1.7891304
• Molar Refractivity: 60.8739 cm^3
• Polarizability: 23.178463 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil