(2E)-1-(2,3-dimethyloxiran-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 192001
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C1(OC1C)(C(=O)/C=C/c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1/C=C/C(=O)C1(C)OC1C
• InChI: InChI=1S/C14H16O3/c1-10-14(2,17-10)13(15)9-8-11-6-4-5-7-12(11)16-3/h4-10H,1-3H3/b9-8+
• InChIKey: JSQBVXWGFJZDAY-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,3-dimethyloxiran-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2,3-dimethyloxiran-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164247911
• PubChem CID: 14196631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0236912
• LogD (pH = 7.4): 3.0236912
• Log P: 3.0236912
• Molar Refractivity: 66.436 cm^3
• Polarizability: 25.60232 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds