3-(dodecyloxy)propanenitrile

• ChemBase ID: 268434
• Molecular Formular: C15H29NO
• Molecular Mass: 239.39686
• Monoisotopic Mass: 239.22491455
• SMILES: N#CCCOCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCOCCC#N
• InChI: InChI=1S/C15H29NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h2-12,14-15H2,1H3
• InChIKey: ARSMZQPQPVWIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dodecyloxy)propanenitrile
• IUPAC Traditional name: 3-(dodecyloxy)propanenitrile
• Synonyms: 3-(dodecyloxy)propanenitrile

Database IDs

• MDL Number: MFCD00019869
• PubChem SID: 164324344
• PubChem CID: 92474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7779427
• LogD (pH = 7.4): 4.7779427
• Log P: 4.7779427
• Molar Refractivity: 73.4574 cm^3
• Polarizability: 28.901655 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.346

Product Information

• Purity: 95%