1-(3-methylbut-2-en-1-yl)piperidin-4-one

• ChemBase ID: 258729
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: N1(CC=C(C)C)CCC(=O)CC1
• Canonical SMILES: CC(=CCN1CCC(=O)CC1)C
• InChI: InChI=1S/C10H17NO/c1-9(2)3-6-11-7-4-10(12)5-8-11/h3H,4-8H2,1-2H3
• InChIKey: BCKOYTANVDZEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbut-2-en-1-yl)piperidin-4-one
• IUPAC Traditional name: 1-(3-methylbut-2-en-1-yl)piperidin-4-one
• Synonyms: 1-(3-methylbut-2-en-1-yl)piperidin-4-one

Database IDs

• MDL Number: MFCD06408028
• PubChem SID: 164314639
• PubChem CID: 1714220

CALCULATED PROPERTIES

• Acid pKa: 17.900555
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2054377
• LogD (pH = 7.4): 1.4348575
• Log P: 1.5343789
• Molar Refractivity: 51.5817 cm^3
• Polarizability: 19.783112 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%