bicyclo[2.2.2]oct-5-en-2-ylmethyl acetate

• ChemBase ID: 79928
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: O(C(=O)C)CC1C2C=CC(C1)CC2
• Canonical SMILES: CC(=O)OCC1CC2CCC1C=C2
• InChI: InChI=1S/C11H16O2/c1-8(12)13-7-11-6-9-2-4-10(11)5-3-9/h2,4,9-11H,3,5-7H2,1H3
• InChIKey: JXDQGPOVAYXKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.2]oct-5-en-2-ylmethyl acetate
• IUPAC Traditional name: bicyclo[2.2.2]oct-5-en-2-ylmethyl acetate
• Synonyms: bicyclo[2.2.2]oct-5-en-2-ylmethyl acetate

Database IDs

• MDL Number: MFCD00218716
• PubChem SID: 162044691
• PubChem CID: 2775620

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7852223
• LogD (pH = 7.4): 1.7852223
• Log P: 1.7852223
• Molar Refractivity: 51.5694 cm^3
• Polarizability: 20.05435 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true