ethyl bicyclo[2.2.2]octane-1-carboxylate

• ChemBase ID: 262149
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: CCOC(=O)C12CCC(CC1)CC2
• Canonical SMILES: CCOC(=O)C12CCC(CC1)CC2
• InChI: InChI=1S/C11H18O2/c1-2-13-10(12)11-6-3-9(4-7-11)5-8-11/h9H,2-8H2,1H3
• InChIKey: JHFICTMLQKMABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl bicyclo[2.2.2]octane-1-carboxylate
• IUPAC Traditional name: ethyl bicyclo[2.2.2]octane-1-carboxylate
• Synonyms: ethyl bicyclo[2.2.2]octane-1-carboxylate

Database IDs

• MDL Number: MFCD00829792
• PubChem SID: 164318059
• PubChem CID: 13735233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.772166
• LogD (pH = 7.4): 2.772166
• Log P: 2.772166
• Molar Refractivity: 50.611 cm^3
• Polarizability: 20.296827 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.056

Product Information

• Purity: 95%