ethyl 1-methylbicyclo[2.2.2]octane-2-carboxylate

• ChemBase ID: 80400
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: O=C(C1C2(CCC(C1)CC2)C)OCC
• Canonical SMILES: CCOC(=O)C1CC2CCC1(C)CC2
• InChI: InChI=1S/C12H20O2/c1-3-14-11(13)10-8-9-4-6-12(10,2)7-5-9/h9-10H,3-8H2,1-2H3
• InChIKey: QMPMSSFZWHKIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methylbicyclo[2.2.2]octane-2-carboxylate
• IUPAC Traditional name: ethyl 1-methylbicyclo[2.2.2]octane-2-carboxylate
• Synonyms: Ethyl 1-methylbicyclo[2.2.2]octane-2-carboxylate

Database IDs

• CAS Number: 62934-94-5
• MDL Number: MFCD00829784
• PubChem SID: 162067520
• PubChem CID: 2776081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.803218
• LogD (pH = 7.4): 2.803218
• Log P: 2.803218
• Molar Refractivity: 55.1337 cm^3
• Polarizability: 22.13721 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful