ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate

• ChemBase ID: 281386
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C1(C2C1CCCO2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C2C1CCCO2
• InChI: InChI=1S/C9H14O3/c1-2-11-9(10)7-6-4-3-5-12-8(6)7/h6-8H,2-5H2,1H3
• InChIKey: VWTGCGVIXDXFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
• IUPAC Traditional name: ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
• Synonyms: ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate

Database IDs

• MDL Number: MFCD00033452
• PubChem SID: 180666917
• PubChem CID: 13065897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8074766
• LogD (pH = 7.4): 0.8074766
• Log P: 0.8074766
• Molar Refractivity: 43.1683 cm^3
• Polarizability: 17.342642 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%