bicyclo[2.2.1]heptan-2-ylmethyl acetate

• ChemBase ID: 121626
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C12C(CC(C1)CC2)COC(=O)C
• Canonical SMILES: CC(=O)OCC1CC2CC1CC2
• InChI: InChI=1S/C10H16O2/c1-7(11)12-6-10-5-8-2-3-9(10)4-8/h8-10H,2-6H2,1H3
• InChIKey: PNHMYWBHPUEEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]heptan-2-ylmethyl acetate
• IUPAC Traditional name: bicyclo[2.2.1]heptan-2-ylmethyl acetate
• Synonyms: bicyclo[2.2.1]heptan-2-ylmethyl acetate

Database IDs

• PubChem SID: 162215979
• PubChem CID: 103733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7025752
• LogD (pH = 7.4): 1.7025752
• Log P: 1.7025752
• Molar Refractivity: 45.8518 cm^3
• Polarizability: 18.457602 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true