1-(2,5-dimethoxy-4-methylphenyl)but-2-en-1-one

• ChemBase ID: 80225
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O=C(c1c(cc(c(c1)OC)C)OC)/C=C/C
• Canonical SMILES: C/C=C/C(=O)c1cc(OC)c(cc1OC)C
• InChI: InChI=1S/C13H16O3/c1-5-6-11(14)10-8-12(15-3)9(2)7-13(10)16-4/h5-8H,1-4H3
• InChIKey: PFDBIEPVJRRKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxy-4-methylphenyl)but-2-en-1-one
• IUPAC Traditional name: 1-(2,5-dimethoxy-4-methylphenyl)but-2-en-1-one
• Synonyms: 1-(2,5-dimethoxy-4-methylphenyl)but-2-en-1-one

Database IDs

• MDL Number: MFCD00209578
• PubChem SID: 162067345
• PubChem CID: 688246

CALCULATED PROPERTIES

• Molar Refractivity: 64.7496 cm^3
• Polarizability: 24.304045 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.957674
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8719
• LogD (pH = 7.4): 2.8719
• Log P: 2.8719