2-(2-ethylbutyl)cyclohexan-1-one

• ChemBase ID: 107148
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: CCC(CC)CC1CCCCC1=O
• Canonical SMILES: CCC(CC1CCCCC1=O)CC
• InChI: InChI=1S/C12H22O/c1-3-10(4-2)9-11-7-5-6-8-12(11)13/h10-11H,3-9H2,1-2H3
• InChIKey: WSPDDGNMUGFUHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylbutyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(2-ethylbutyl)cyclohexan-1-one
• Synonyms: 2-(β-ETHYLBUTYL)-1-CYCLOHEXANONE

Database IDs

• PubChem SID: 162106066
• PubChem CID: 260956

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.096474
• LogD (pH = 7.4): 4.096474
• Log P: 4.096474
• Molar Refractivity: 55.7745 cm^3
• Polarizability: 22.187208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202732

MP Biomedicals Rare Chemical collection