4-methyl-3-oxoheptanenitrile

• ChemBase ID: 279196
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N#CCC(=O)C(CCC)C
• Canonical SMILES: CCCC(C(=O)CC#N)C
• InChI: InChI=1S/C8H13NO/c1-3-4-7(2)8(10)5-6-9/h7H,3-5H2,1-2H3
• InChIKey: CSHWFLZODHQZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-oxoheptanenitrile
• IUPAC Traditional name: 4-methyl-3-oxoheptanenitrile
• Synonyms: 4-methyl-3-oxoheptanenitrile

Database IDs

• MDL Number: MFCD11187377
• PubChem SID: 164335106
• PubChem CID: 43115669

CALCULATED PROPERTIES

• Acid pKa: 7.8293633
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.187089
• LogD (pH = 7.4): 2.0518923
• Log P: 2.1891165
• Molar Refractivity: 39.9216 cm^3
• Polarizability: 15.379202 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.286

Product Information

• Purity: 95%