2,4,4-trimethyl-3-oxopentanenitrile

• ChemBase ID: 272547
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C(=O)(C(C)(C)C)C(C#N)C
• Canonical SMILES: CC(C(=O)C(C)(C)C)C#N
• InChI: InChI=1S/C8H13NO/c1-6(5-9)7(10)8(2,3)4/h6H,1-4H3
• InChIKey: YZYCNKBQLMRDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4-trimethyl-3-oxopentanenitrile
• IUPAC Traditional name: 2,4,4-trimethyl-3-oxopentanenitrile
• Synonyms: 2,4,4-trimethyl-3-oxopentanenitrile

Database IDs

• MDL Number: MFCD11105088
• PubChem SID: 164328457
• PubChem CID: 122400

CALCULATED PROPERTIES

• Acid pKa: 8.095465
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3978918
• LogD (pH = 7.4): 2.320234
• Log P: 2.39898
• Molar Refractivity: 39.7951 cm^3
• Polarizability: 15.379202 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%