1-(2-methyloxiran-2-yl)-3-phenylprop-2-en-1-one

• ChemBase ID: 84985
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: O1C(C1)(C(=O)/C=C/c1ccccc1)C
• Canonical SMILES: O=C(C1(C)OC1)/C=C/c1ccccc1
• InChI: InChI=1S/C12H12O2/c1-12(9-14-12)11(13)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: DTWKLMCZLIBJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyloxiran-2-yl)-3-phenylprop-2-en-1-one; (2E)-1-(2-methyloxiran-2-yl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(2-methyloxiran-2-yl)-3-phenylprop-2-en-1-one; (2E)-1-(2-methyloxiran-2-yl)-3-phenylprop-2-en-1-one
• Synonyms: 1-(2-methyloxiran-2-yl)-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00220476
• PubChem SID: 162072101
• PubChem CID: 5712148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7647874
• LogD (pH = 7.4): 2.7647874
• Log P: 2.7647874
• Molar Refractivity: 55.554 cm^3
• Polarizability: 21.245687 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds