5-methyl-3-oxohexanenitrile

• ChemBase ID: 267784
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: N#CCC(=O)CC(C)C
• Canonical SMILES: N#CCC(=O)CC(C)C
• InChI: InChI=1S/C7H11NO/c1-6(2)5-7(9)3-4-8/h6H,3,5H2,1-2H3
• InChIKey: MWTCJTAGNBZWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-oxohexanenitrile
• IUPAC Traditional name: 5-methyl-3-oxohexanenitrile
• Synonyms: 5-methyl-3-oxohexanenitrile

Database IDs

• MDL Number: MFCD01960834
• PubChem SID: 164323694
• PubChem CID: 3032223

CALCULATED PROPERTIES

• Acid pKa: 7.9340487
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4869866
• LogD (pH = 7.4): 1.3773116
• Log P: 1.4885807
• Molar Refractivity: 35.2947 cm^3
• Polarizability: 13.540564 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.627

Product Information

• Purity: 95%