ethyl 3-methyl-3-(propan-2-yl)oxirane-2-carboxylate

• ChemBase ID: 83469
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: O1C(C1(C(C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1OC1(C)C(C)C
• InChI: InChI=1S/C9H16O3/c1-5-11-8(10)7-9(4,12-7)6(2)3/h6-7H,5H2,1-4H3
• InChIKey: MOIVYHYTDXXANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-3-(propan-2-yl)oxirane-2-carboxylate
• IUPAC Traditional name: ethyl 3-isopropyl-3-methyloxirane-2-carboxylate
• Synonyms: ethyl 3-isopropyl-3-methyloxirane-2-carboxylate

Database IDs

• MDL Number: MFCD00101726
• PubChem SID: 162070587
• PubChem CID: 251265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7303131
• LogD (pH = 7.4): 1.7303131
• Log P: 1.7303131
• Molar Refractivity: 44.4437 cm^3
• Polarizability: 18.057873 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true