4-[(1s,4r*)-4-propylcyclohexyl]cyclohexan-1-one

• ChemBase ID: 797101
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: C1(=O)CCC(CC1)[C@@H]1CC[C@H](CC1)CCC
• Canonical SMILES: CCC[C@@H]1CC[C@H](CC1)C1CCC(=O)CC1
• InChI: InChI=1S/C15H26O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h12-14H,2-11H2,1H3/t12-,13-
• InChIKey: AKCZQKBKWXBJOF-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1s,4r*)-4-propylcyclohexyl]cyclohexan-1-one
• IUPAC Traditional name: 4-[(1s,4r*)-4-propylcyclohexyl]cyclohexan-1-one
• Synonyms: 4-(trans-4-Propylcyclohexyl)cyclohexanone

Database IDs

• CAS Number: 82832-73-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5529375
• LogD (pH = 7.4): 4.5529375
• Log P: 4.5529375
• Molar Refractivity: 67.697 cm^3
• Polarizability: 26.987024 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%