4-(4-ethylcyclohexyl)cyclohexan-1-one

• ChemBase ID: 288651
• Molecular Formular: C14H24O
• Molecular Mass: 208.33976
• Monoisotopic Mass: 208.18271539
• SMILES: O=C1CCC(C2CCC(CC)CC2)CC1
• Canonical SMILES: CCC1CCC(CC1)C1CCC(=O)CC1
• InChI: InChI=1S/C14H24O/c1-2-11-3-5-12(6-4-11)13-7-9-14(15)10-8-13/h11-13H,2-10H2,1H3
• InChIKey: ICCIOWLZPJIEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylcyclohexyl)cyclohexan-1-one
• IUPAC Traditional name: 4-(4-ethylcyclohexyl)cyclohexan-1-one
• Synonyms: 4-(4-Ethylcyclohexyl)cyclohexanone

Database IDs

• CAS Number: 150763-13-6
• MDL Number: MFCD09030621
• PubChem SID: 180674182
• PubChem CID: 10987498

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.108369
• LogD (pH = 7.4): 4.108369
• Log P: 4.108369
• Molar Refractivity: 63.096 cm^3
• Polarizability: 25.141655 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%