3-{2-[2-(2-cyanoethoxy)ethoxy]ethoxy}propanenitrile

• ChemBase ID: 251281
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: N#CCCOCCOCCOCCC#N
• Canonical SMILES: N#CCCOCCOCCOCCC#N
• InChI: InChI=1S/C10H16N2O3/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12/h1-2,5-10H2
• InChIKey: XEICSQLBXZSODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(2-cyanoethoxy)ethoxy]ethoxy}propanenitrile
• IUPAC Traditional name: 3-{2-[2-(2-cyanoethoxy)ethoxy]ethoxy}propanenitrile
• Synonyms: 3-{2-[2-(2-cyanoethoxy)ethoxy]ethoxy}propanenitrile

Database IDs

• MDL Number: MFCD00019872
• PubChem SID: 164307191
• PubChem CID: 89693

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.42351177
• LogD (pH = 7.4): -0.42351177
• Log P: -0.42351177
• Molar Refractivity: 54.6261 cm^3
• Polarizability: 20.98239 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.628

Product Information

• Purity: 95%