4-cyclohexylbut-3-en-2-one

• ChemBase ID: 248157
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C(=C\C1CCCCC1)/C(=O)C
• Canonical SMILES: CC(=O)/C=C/C1CCCCC1
• InChI: InChI=1S/C10H16O/c1-9(11)7-8-10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3
• InChIKey: PZJXLLHDHUDWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexylbut-3-en-2-one
• IUPAC Traditional name: 4-cyclohexylbut-3-en-2-one
• Synonyms: 4-cyclohexylbut-3-en-2-one

Database IDs

• MDL Number: MFCD20286628
• PubChem SID: 164304067
• PubChem CID: 5354903

CALCULATED PROPERTIES

• Acid pKa: 19.841393
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8507757
• LogD (pH = 7.4): 2.8507757
• Log P: 2.8507757
• Molar Refractivity: 47.6664 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.637

Product Information

• Purity: 95%