tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H40O2Si — CID 23136033

IUPACtributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCC[Si](CCCC)(CCCC)OC(=O)C1(CC)CC2C=CC1C2
InChIInChI=1S/C22H40O2Si/c1-5-9-14-25(15-10-6-2,16-11-7-3)24-21(23)22(8-4)18-19-12-13-20(22)17-19/h12-13,19-20H,5-11,14-18H2,1-4H3
InChIKeyXUCQAZDESXOLDE-UHFFFAOYSA-N
MW364.65 g/mol
LogP6.87
Rot. Bonds12

About tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate

tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 23136033) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID23136033
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Nametributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCC[Si](CCCC)(CCCC)OC(=O)C1(CC)CC2C=CC1C2
InChIInChI=1S/C22H40O2Si/c1-5-9-14-25(15-10-6-2,16-11-7-3)24-21(23)22(8-4)18-19-12-13-20(22)17-19/h12-13,19-20H,5-11,14-18H2,1-4H3
InChIKeyXUCQAZDESXOLDE-UHFFFAOYSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 23136033) is tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCC[Si](CCCC)(CCCC)OC(=O)C1(CC)CC2C=CC1C2.
What is the InChIKey of tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XUCQAZDESXOLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-5-9-14-25(15-10-6-2,16-11-7-3)24-21(23)22(8-4)18-19-12-13-20(22)17-19/h12-13,19-20H,5-11,14-18H2,1-4H3.
What are the key properties of tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 364.65 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 23136033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).