3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane

C28H66O11Si6 — CID 635410

IUPAC3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane
SMILESCCCCO[Si]1(CC)O[Si](CC)(OCCCC)O[Si]2(CC)O[Si](CC)(OCCCC)O[Si](CC)(OCCCC)O[Si](CC)(O1)O2
InChIInChI=1S/C28H66O11Si6/c1-11-21-25-29-40(15-5)33-41(16-6,30-26-22-12-2)36-45(20-10)38-43(18-8,32-28-24-14-4)34-42(17-7,31-27-23-13-3)37-44(19-9,35-40)39-45/h11-28H2,1-10H3
InChIKeyXFACHLAUALDSPH-UHFFFAOYSA-N
MW747.34 g/mol
LogP8.15
Rot. Bonds22

About 3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane

3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane (PubChem CID 635410) has the molecular formula C28H66O11Si6 and a molecular weight of 747.34 g/mol. Its IUPAC name is 3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane.

Molecular Properties

Compound Name3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane
PubChem CID635410
Molecular FormulaC28H66O11Si6
Molecular Weight747.34 g/mol
Exact Mass746.32
IUPAC Name3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane
SMILESCCCCO[Si]1(CC)O[Si](CC)(OCCCC)O[Si]2(CC)O[Si](CC)(OCCCC)O[Si](CC)(OCCCC)O[Si](CC)(O1)O2
InChIInChI=1S/C28H66O11Si6/c1-11-21-25-29-40(15-5)33-41(16-6,30-26-22-12-2)36-45(20-10)38-43(18-8,32-28-24-14-4)34-42(17-7,31-27-23-13-3)37-44(19-9,35-40)39-45/h11-28H2,1-10H3
InChIKeyXFACHLAUALDSPH-UHFFFAOYSA-N
XLogP8.15
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.34
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane?
The IUPAC name of 3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane (CID 635410) is 3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane.
What is the SMILES notation for 3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane?
The canonical SMILES for 3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane is CCCCO[Si]1(CC)O[Si](CC)(OCCCC)O[Si]2(CC)O[Si](CC)(OCCCC)O[Si](CC)(OCCCC)O[Si](CC)(O1)O2.
What is the InChIKey of 3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane?
The InChIKey is XFACHLAUALDSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H66O11Si6/c1-11-21-25-29-40(15-5)33-41(16-6,30-26-22-12-2)36-45(20-10)38-43(18-8,32-28-24-14-4)34-42(17-7,31-27-23-13-3)37-44(19-9,35-40)39-45/h11-28H2,1-10H3.
What are the key properties of 3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane?
3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane has a molecular weight of 747.34 g/mol, XLogP of 8.15, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9,11-tetrabutoxy-1,3,5,7,9,11-hexaethyl-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane is sourced from PubChem (CID 635410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).