bicyclo[3.3.1]nonan-1-ylmethyl acetate

• ChemBase ID: 79994
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: O=C(OCC12CC(CCC1)CCC2)C
• Canonical SMILES: CC(=O)OCC12CCCC(C2)CCC1
• InChI: InChI=1S/C12H20O2/c1-10(13)14-9-12-6-2-4-11(8-12)5-3-7-12/h11H,2-9H2,1H3
• InChIKey: AKHOEVQNQZYOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[3.3.1]nonan-1-ylmethyl acetate
• IUPAC Traditional name: bicyclo[3.3.1]nonan-1-ylmethyl acetate
• Synonyms: bicyclo[3.3.1]non-1-ylmethyl acetate

Database IDs

• MDL Number: MFCD00218942
• PubChem SID: 162044757
• PubChem CID: 2775701

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6826944
• LogD (pH = 7.4): 2.6826944
• Log P: 2.6826944
• Molar Refractivity: 54.9033 cm^3
• Polarizability: 22.13721 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true