3,3,5-trimethylcyclohexyl acetate

• ChemBase ID: 121833
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C1(CC(OC(=O)C)CC(C1)C)(C)C
• Canonical SMILES: CC1CC(OC(=O)C)CC(C1)(C)C
• InChI: InChI=1S/C11H20O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h8,10H,5-7H2,1-4H3
• InChIKey: OIVWFAFCHQDCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5-trimethylcyclohexyl acetate
• IUPAC Traditional name: 3,3,5-trimethylcyclohexyl acetate
• Synonyms: 3,3,5-trimethylcyclohexyl acetate

Database IDs

• PubChem SID: 162216186
• PubChem CID: 106917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.595904
• LogD (pH = 7.4): 2.595904
• Log P: 2.595904
• Molar Refractivity: 51.9993 cm^3
• Polarizability: 21.023832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true