5,5-dimethyl-3-oxohexanenitrile

• ChemBase ID: 262168
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N#CCC(=O)CC(C)(C)C
• Canonical SMILES: N#CCC(=O)CC(C)(C)C
• InChI: InChI=1S/C8H13NO/c1-8(2,3)6-7(10)4-5-9/h4,6H2,1-3H3
• InChIKey: MCQFYSVKFNTDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-oxohexanenitrile
• IUPAC Traditional name: 5,5-dimethyl-3-oxohexanenitrile
• Synonyms: 5,5-dimethyl-3-oxohexanenitrile

Database IDs

• MDL Number: MFCD11187380
• PubChem SID: 164318078
• PubChem CID: 28905612

CALCULATED PROPERTIES

• Acid pKa: 7.9001355
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7869046
• LogD (pH = 7.4): 1.6694613
• Log P: 1.7886279
• Molar Refractivity: 39.7698 cm^3
• Polarizability: 15.379202 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%