ethyl 7-methylbicyclo[4.1.0]heptane-7-carboxylate

• ChemBase ID: 83508
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: O=C(C1(C2C1CCCC2)C)OCC
• Canonical SMILES: CCOC(=O)C1(C)C2C1CCCC2
• InChI: InChI=1S/C11H18O2/c1-3-13-10(12)11(2)8-6-4-5-7-9(8)11/h8-9H,3-7H2,1-2H3
• InChIKey: LFYADSLAAFJZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00101888
• PubChem SID: 162070626
• PubChem CID: 2780413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6146164
• LogD (pH = 7.4): 2.6146164
• Log P: 2.6146164
• Molar Refractivity: 50.5586 cm^3
• Polarizability: 20.296827 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true