ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate

• ChemBase ID: 276439
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C1(C2C1CCO2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C2C1CCO2
• InChI: InChI=1S/C8H12O3/c1-2-10-8(9)6-5-3-4-11-7(5)6/h5-7H,2-4H2,1H3
• InChIKey: WPWZXGZTADPNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
• IUPAC Traditional name: ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
• Synonyms: ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate

Database IDs

• MDL Number: MFCD11858174
• PubChem SID: 164332349
• PubChem CID: 10487113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3629079
• LogD (pH = 7.4): 0.3629079
• Log P: 0.3629079
• Molar Refractivity: 38.5673 cm^3
• Polarizability: 15.514404 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.215

Product Information

• Purity: 95%