oct-7-enenitrile

• ChemBase ID: 86414
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: N#CCCCCCC=C
• Canonical SMILES: C=CCCCCCC#N
• InChI: InChI=1S/C8H13N/c1-2-3-4-5-6-7-8-9/h2H,1,3-7H2
• InChIKey: OXOUJUXDEZZIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-7-enenitrile
• IUPAC Traditional name: oct-7-enenitrile
• Synonyms: Oct-7-enenitrile

Database IDs

• MDL Number: MFCD07698611
• PubChem SID: 162073530
• PubChem CID: 10909562

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4539943
• LogD (pH = 7.4): 2.4539943
• Log P: 2.4539943
• Molar Refractivity: 39.299 cm^3
• Polarizability: 15.08142 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true