ethyl 2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate

• ChemBase ID: 181138
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: C1(OC1c1ccc(cc1)OC)(C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C1(CC)OC1c1ccc(cc1)OC
• InChI: InChI=1S/C14H18O4/c1-4-14(13(15)17-5-2)12(18-14)10-6-8-11(16-3)9-7-10/h6-9,12H,4-5H2,1-3H3
• InChIKey: NMSHFORAZXENHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate
• IUPAC Traditional name: ethyl 2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate

Database IDs

• PubChem SID: 164237048
• PubChem CID: 3115864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7275233
• LogD (pH = 7.4): 2.7275233
• Log P: 2.7275233
• Molar Refractivity: 66.3744 cm^3
• Polarizability: 26.470272 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds