(2Z)-2-(2-ethylhexylidene)cyclohexan-1-one

• ChemBase ID: 108401
• Molecular Formular: C14H24O
• Molecular Mass: 208.33976
• Monoisotopic Mass: 208.18271539
• SMILES: CCCCC(CC)/C=C\1/CCCCC1=O
• Canonical SMILES: CCCCC(/C=C\1/CCCCC1=O)CC
• InChI: InChI=1S/C14H24O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h11-12H,3-10H2,1-2H3
• InChIKey: KBSFOAUXMZPTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2-ethylhexylidene)cyclohexan-1-one; 2-(2-ethylhexylidene)cyclohexan-1-one
• IUPAC Traditional name: (2Z)-2-(2-ethylhexylidene)cyclohexan-1-one; 2-(2-ethylhexylidene)cyclohexan-1-one
• Synonyms: (Z)-2-(2-ethylhexylidene)cyclohexanone; 2-(β-ETHYLHEXYLIDENE)-1-CYCLOHEXANONE

Database IDs

• PubChem SID: 162106155
• PubChem CID: 5356542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8359995
• LogD (pH = 7.4): 4.8359995
• Log P: 4.8359995
• Molar Refractivity: 65.8524 cm^3
• Polarizability: 25.643204 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207221

MP Biomedicals Rare Chemical collection