(2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3-methoxyphenyl)prop-2-en-1-ol

• ChemBase ID: 305897
• Molecular Formular: C20H28O3
• Molecular Mass: 316.43452
• Monoisotopic Mass: 316.20384476
• SMILES: c1(c(ccc(c1)/C=C/CO)OC/C=C(/CCC=C(C)C)\C)OC
• Canonical SMILES: OC/C=C/c1ccc(c(c1)OC)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C20H28O3/c1-16(2)7-5-8-17(3)12-14-23-19-11-10-18(9-6-13-21)15-20(19)22-4/h6-7,9-12,15,21H,5,8,13-14H2,1-4H3/b9-6+,17-12+
• InChIKey: UJQXYSRVSXKEES-YIERNNEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3-methoxyphenyl)prop-2-en-1-ol
• IUPAC Traditional name: (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3-methoxyphenyl)prop-2-en-1-ol
• Synonyms: O-Geranylconiferyl alcohol

Database IDs

• CAS Number: 129350-09-0

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.622888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5214295
• LogD (pH = 7.4): 4.5214295
• Log P: 4.5214295
• Molar Refractivity: 99.0397 cm^3
• Polarizability: 37.45353 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 9

PROPERTIES

Physical Property

• Apperance: Powder