6-methylhept-6-enenitrile

• ChemBase ID: 73677
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: N#CCCCCC(=C)C
• Canonical SMILES: N#CCCCCC(=C)C
• InChI: InChI=1S/C8H13N/c1-8(2)6-4-3-5-7-9/h1,3-6H2,2H3
• InChIKey: ZMKLVCPTSRCYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylhept-6-enenitrile
• IUPAC Traditional name: 6-methylhept-6-enenitrile
• Synonyms: 6-Methylhept-6-enenitrile 97%

Database IDs

• MDL Number: MFCD00671841
• PubChem SID: 162038596
• PubChem CID: 12536967

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2527869
• LogD (pH = 7.4): 2.2527869
• Log P: 2.2527869
• Molar Refractivity: 38.98 cm^3
• Polarizability: 15.08142 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Flammable