(2E)-3-(4-ethoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one

• ChemBase ID: 181960
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C1(OC1)(C(=O)/C=C/c1ccc(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C(=O)C1(C)CO1
• InChI: InChI=1S/C14H16O3/c1-3-16-12-7-4-11(5-8-12)6-9-13(15)14(2)10-17-14/h4-9H,3,10H2,1-2H3/b9-6+
• InChIKey: NHRUZPOCBSDVRH-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-ethoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-ethoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164237870
• PubChem CID: 5902497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9639242
• LogD (pH = 7.4): 2.9639242
• Log P: 2.9639242
• Molar Refractivity: 66.7658 cm^3
• Polarizability: 25.599884 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds