7-methyloct-7-enenitrile

• ChemBase ID: 73678
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: N#CCCCCCC(=C)C
• Canonical SMILES: N#CCCCCCC(=C)C
• InChI: InChI=1S/C9H15N/c1-9(2)7-5-3-4-6-8-10/h1,3-7H2,2H3
• InChIKey: LJODDWICEVUFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyloct-7-enenitrile
• IUPAC Traditional name: 7-methyloct-7-enenitrile
• Synonyms: 7-Methyloct-7-enenitrile 97%

Database IDs

• MDL Number: MFCD07698614
• PubChem SID: 162038597
• PubChem CID: 10678301

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6973555
• LogD (pH = 7.4): 2.6973555
• Log P: 2.6973555
• Molar Refractivity: 43.581 cm^3
• Polarizability: 16.927809 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Flammable