ethyl bicyclo[2.2.2]octane-2-carboxylate

• ChemBase ID: 80399
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: O=C(C1C2CCC(C1)CC2)OCC
• Canonical SMILES: CCOC(=O)C1CC2CCC1CC2
• InChI: InChI=1S/C11H18O2/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8/h8-10H,2-7H2,1H3
• InChIKey: NSSSSLKQIAIXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl bicyclo[2.2.2]octane-2-carboxylate
• IUPAC Traditional name: ethyl bicyclo[2.2.2]octane-2-carboxylate
• Synonyms: ethyl bicyclo[2.2.2]octane-2-carboxylate

Database IDs

• MDL Number: MFCD00829783
• PubChem SID: 162067519
• PubChem CID: 300959

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5031707
• LogD (pH = 7.4): 2.5031707
• Log P: 2.5031707
• Molar Refractivity: 50.6586 cm^3
• Polarizability: 20.296827 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true