(2E)-tridec-2-enenitrile

• ChemBase ID: 122929
• Molecular Formular: C13H23N
• Molecular Mass: 193.32842
• Monoisotopic Mass: 193.18304974
• SMILES: N#C/C=C/CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCC/C=C/C#N
• InChI: InChI=1S/C13H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12H,2-10H2,1H3/b12-11+
• InChIKey: WKSPQBFDRTUGEF-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-tridec-2-enenitrile
• IUPAC Traditional name: (2E)-tridec-2-enenitrile
• Synonyms: (E)-tridec-2-enenitrile

Database IDs

• PubChem SID: 162217282
• PubChem CID: 6538105

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1453156
• LogD (pH = 7.4): 5.1453156
• Log P: 5.1453156
• Molar Refractivity: 63.3532 cm^3
• Polarizability: 24.31433 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

InterBioScreen - BB_SC-5611

Isomers