6-oxo-3-(prop-1-en-2-yl)heptanenitrile

• ChemBase ID: 80302
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: N#CCC(C(=C)C)CCC(=O)C
• Canonical SMILES: N#CCC(C(=C)C)CCC(=O)C
• InChI: InChI=1S/C10H15NO/c1-8(2)10(6-7-11)5-4-9(3)12/h10H,1,4-6H2,2-3H3
• InChIKey: DTWKKDUYCIPQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-3-(prop-1-en-2-yl)heptanenitrile
• IUPAC Traditional name: 6-oxo-3-(prop-1-en-2-yl)heptanenitrile
• Synonyms: 4-methyl-3-(3-oxobutyl)pent-4-enenitrile

Database IDs

• MDL Number: MFCD00144166
• PubChem SID: 162067422
• PubChem CID: 2724743

CALCULATED PROPERTIES

• Acid pKa: 19.531696
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5491898
• LogD (pH = 7.4): 1.5491898
• Log P: 1.5491898
• Molar Refractivity: 48.7451 cm^3
• Polarizability: 18.82018 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true