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2,2,4,6,8-Pentamethyl-4,6,8-tri(2-cyanoethyl)-[1,3,5,7,2,4,6,8]cyclotetrasiloxane

PubChem CID
6429734
Structure
2,2,4,6,8-Pentamethyl-4,6,8-tri(2-cyanoethyl)-[1,3,5,7,2,4,6,8]cyclotetrasiloxane_small.png
2,2,4,6,8-Pentamethyl-4,6,8-tri(2-cyanoethyl)-[1,3,5,7,2,4,6,8]cyclotetrasiloxane_3D_Structure.png
Molecular Formula
Synonyms
  • 2,2,4,6,8-pentamethyl-4,6,8-tri(2-cyanoethyl)-[1,3,5,7,2,4,6,8]cyclotetrasiloxane
  • SAMRWHUNFDMAEF-UHFFFAOYSA-N
Molecular Weight
413.72 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-04-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,2,4,6,8-Pentamethyl-4,6,8-tri(2-cyanoethyl)-[1,3,5,7,2,4,6,8]cyclotetrasiloxane.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8-pentamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propanenitrile
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C14H27N3O4Si4/c1-22(2)18-23(3,12-6-9-15)20-25(5,14-8-11-17)21-24(4,19-22)13-7-10-16/h6-8,12-14H2,1-5H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

SAMRWHUNFDMAEF-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[Si]1(O[Si](O[Si](O[Si](O1)(C)CCC#N)(C)CCC#N)(C)CCC#N)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H27N3O4Si4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
413.72 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
413.10786249 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
413.10786249 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
108 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
594
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Standard non-polar
2207

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 Chemical Co-Occurrences in Patents

6 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    2,2,4,6,8-pentamethyl-4,6,8-tri(2-cyanoethyl)-[1,3,5,7,2,4,6,8]cyclotetrasiloxane
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS