3,3,5-trimethylcyclohexyl formate

• ChemBase ID: 79937
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: O=COC1CC(CC(C1)C)(C)C
• Canonical SMILES: O=COC1CC(C)CC(C1)(C)C
• InChI: InChI=1S/C10H18O2/c1-8-4-9(12-7-11)6-10(2,3)5-8/h7-9H,4-6H2,1-3H3
• InChIKey: MTZUWXFUKUHVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218737
• PubChem SID: 162044700
• PubChem CID: 91182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5472054
• LogD (pH = 7.4): 2.5472054
• Log P: 2.5472054
• Molar Refractivity: 47.5088 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true