3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile

C12H31NO5Si5 — CID 6429721

IUPAC3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile
SMILESC[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(CCC#N)O[Si](C)(C)O1
InChIInChI=1S/C12H31NO5Si5/c1-19(2)14-20(3,4)16-22(7,8)18-23(9,12-10-11-13)17-21(5,6)15-19/h10,12H2,1-9H3
InChIKeyXAHNBVROIQGIMW-UHFFFAOYSA-N
MW409.81 g/mol
LogP3.88
Rot. Bonds2

About 3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile

3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile (PubChem CID 6429721) has the molecular formula C12H31NO5Si5 and a molecular weight of 409.81 g/mol. Its IUPAC name is 3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile
PubChem CID6429721
Molecular FormulaC12H31NO5Si5
Molecular Weight409.81 g/mol
Exact Mass409.10
IUPAC Name3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile
SMILESC[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(CCC#N)O[Si](C)(C)O1
InChIInChI=1S/C12H31NO5Si5/c1-19(2)14-20(3,4)16-22(7,8)18-23(9,12-10-11-13)17-21(5,6)15-19/h10,12H2,1-9H3
InChIKeyXAHNBVROIQGIMW-UHFFFAOYSA-N
XLogP3.88
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,2,4,4,6,6,8,8,10,10,12,12,14-Tridecamethyl-12-(2-cyanoethyl)-[1,3,5,7,9,11,13,2,4,6,8,10,12,14]cycloheptasiloxane
CID 6429714
2,2,4,4,6,6,8,8,10,10,12-Undecamethyl-12-(2-cyanoethyl)-[1,3,5,7,9,11,2,4,6,8,10,12]cyclohexasiloxane
CID 6429716
2,2,4,4,6,6,8-Heptamethyl-8-(2-cyanoethyl)-[1,3,5,7,2,4,6,8]cyclotetrasiloxane
CID 6429725
2,2,4,6,8,10-Hexamethyl-4,6,8,10-tetra(2-cyanoethyl)-[1,3,5,7,9,2,4,6,8,10]cyclopentasiloxane
CID 6429733
2,4,6,8,10-Pentamethyl-2,4,6,8,10-penta(2-cyanoethyl)-[1,3,5,7,9,2,4,6,8,10]cyclopentasiloxane
CID 6429736
3-[Methyl-bis(trimethylsilyloxy)silyl]propanenitrile
CID 129660020
2,2,4,4,6,6,8,10-Octamethyl-8,10-di(2-cyanoethyl)-[1,3,5,7,9,2,4,6,8,10]cyclopentasiloxane
CID 6429710
2,2,4,4,6,8,10-Heptamethyl-6,8,10-tri(2-cyanoethyl)-[1,3,5,7,9,2,4,6,8,10]cyclopentasiloxane
CID 6429728
Butanenitrile, 4-[1,3,3,3-tetramethyl-1-[(trimethylsilyl)oxy]disiloxanyl]-
CID 13526958
3-(Methyl-trimethylsilyloxy-trimethylsilylperoxysilyl)propanenitrile
CID 20717966
4-[Bis[[dimethyl(trimethylsilyloxy)silyl]oxy]-methylsilyl]butanenitrile
CID 22886236
3-[Methyl-[methyl(trimethylsilyloxy)silyl]oxy-trimethylsilyloxysilyl]propanenitrile
CID 59934533

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile?
The IUPAC name of 3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile (CID 6429721) is 3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile.
What is the SMILES notation for 3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile?
The canonical SMILES for 3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile is C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(CCC#N)O[Si](C)(C)O1.
What is the InChIKey of 3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile?
The InChIKey is XAHNBVROIQGIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H31NO5Si5/c1-19(2)14-20(3,4)16-22(7,8)18-23(9,12-10-11-13)17-21(5,6)15-19/h10,12H2,1-9H3.
What are the key properties of 3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile?
3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile has a molecular weight of 409.81 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,4,6,6,8,8,10,10-nonamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propanenitrile is sourced from PubChem (CID 6429721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).