3-{[1,2,2,3,3-pentakis(2-cyanoethoxy)cyclohexyl]oxy}propanenitrile

• ChemBase ID: 111787
• Molecular Formular: C24H30N6O6
• Molecular Mass: 498.5316
• Monoisotopic Mass: 498.22268271
• SMILES: N#CCCOC1(CCCC(OCCC#N)(OCCC#N)C1(OCCC#N)OCCC#N)OCCC#N
• Canonical SMILES: N#CCCOC1(OCCC#N)C(CCCC1(OCCC#N)OCCC#N)(OCCC#N)OCCC#N
• InChI: InChI=1S/C24H30N6O6/c25-10-2-16-31-22(32-17-3-11-26)8-1-9-23(33-18-4-12-27,34-19-5-13-28)24(22,35-20-6-14-29)36-21-7-15-30/h1-9,16-21H2
• InChIKey: TYCLUZTVTFTGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,2,2,3,3-pentakis(2-cyanoethoxy)cyclohexyl]oxy}propanenitrile
• IUPAC Traditional name: 3-{[1,2,2,3,3-pentakis(2-cyanoethoxy)cyclohexyl]oxy}propanenitrile
• Synonyms: HEXA(2-CYANOETHOXY) CYCLOHEXANE

Database IDs

• PubChem SID: 162106529
• PubChem CID: 20298636

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 0.6008597
• LogD (pH = 7.4): 0.6008597
• Log P: 0.6008597
• Molar Refractivity: 123.7082 cm^3
• Polarizability: 47.644207 Å^3
• Polar Surface Area: 198.12 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05220989

MP Biomedicals Rare Chemical collection