bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C21H38O4Si2 — CID 68584602

IUPACbis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC[Si](CC)(CC)OC(=O)C1C2C=CC(C2)C1C(=O)O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O4Si2/c1-7-26(8-2,9-3)24-20(22)18-16-13-14-17(15-16)19(18)21(23)25-27(10-4,11-5)12-6/h13-14,16-19H,7-12,15H2,1-6H3
InChIKeyWQGDRSUAWLTBCI-UHFFFAOYSA-N
MW410.70 g/mol
LogP5.52
Rot. Bonds10

About bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 68584602) has the molecular formula C21H38O4Si2 and a molecular weight of 410.70 g/mol. Its IUPAC name is bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID68584602
Molecular FormulaC21H38O4Si2
Molecular Weight410.70 g/mol
Exact Mass410.23
IUPAC Namebis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC[Si](CC)(CC)OC(=O)C1C2C=CC(C2)C1C(=O)O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O4Si2/c1-7-26(8-2,9-3)24-20(22)18-16-13-14-17(15-16)19(18)21(23)25-27(10-4,11-5)12-6/h13-14,16-19H,7-12,15H2,1-6H3
InChIKeyWQGDRSUAWLTBCI-UHFFFAOYSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.70
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 68584602) is bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC[Si](CC)(CC)OC(=O)C1C2C=CC(C2)C1C(=O)O[Si](CC)(CC)CC.
What is the InChIKey of bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is WQGDRSUAWLTBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4Si2/c1-7-26(8-2,9-3)24-20(22)18-16-13-14-17(15-16)19(18)21(23)25-27(10-4,11-5)12-6/h13-14,16-19H,7-12,15H2,1-6H3.
What are the key properties of bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 410.70 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triethylsilyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 68584602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).