tridecanenitrile

• ChemBase ID: 110010
• Molecular Formular: C13H25N
• Molecular Mass: 195.3443
• Monoisotopic Mass: 195.19869981
• SMILES: CCCCCCCCCCCCC#N
• Canonical SMILES: CCCCCCCCCCCCC#N
• InChI: InChI=1S/C13H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-12H2,1H3
• InChIKey: WKJHMKQSIBMURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecanenitrile
• IUPAC Traditional name: tridecanenitrile
• Synonyms: n-DODECYL CYANIDE

Database IDs

• CAS Number: 629-60-7
• PubChem SID: 162095700
• PubChem CID: 12390

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9808254
• LogD (pH = 7.4): 4.9808254
• Log P: 4.9808254
• Molar Refractivity: 62.2599 cm^3
• Polarizability: 24.547794 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213375

MP Biomedicals Rare Chemical collection