2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol

• ChemBase ID: 306115
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(ccc(c1)/C=C/COC)O)OC
• Canonical SMILES: COC/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C11H14O3/c1-13-7-3-4-9-5-6-10(12)11(8-9)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+
• InChIKey: SBENKNZHVXGNTP-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol
• IUPAC Traditional name: 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol
• Synonyms: γ-Methoxyisoeugenol

Database IDs

• CAS Number: 63644-71-3

CALCULATED PROPERTIES

• Acid pKa: 9.977453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9976872
• LogD (pH = 7.4): 1.9965616
• Log P: 1.9977016
• Molar Refractivity: 56.3878 cm^3
• Polarizability: 21.337587 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil