1,2,3-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene

• ChemBase ID: 305911
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(c(cc(c1)/C=C/C)OC)OC)OC
• Canonical SMILES: C/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+
• InChIKey: RRXOQHQFJOQLQR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene
• IUPAC Traditional name: 1,2,3-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene
• Synonyms: Isoelemicin

Database IDs

• CAS Number: 5273-85-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.623569
• LogD (pH = 7.4): 2.623569
• Log P: 2.623569
• Molar Refractivity: 60.8074 cm^3
• Polarizability: 23.237003 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil