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

C20H36O2Si — CID 23136035

IUPACtributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCC[Si](CCCC)(CCCC)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C20H36O2Si/c1-4-7-12-23(13-8-5-2,14-9-6-3)22-20(21)19-16-17-10-11-18(19)15-17/h10-11,17-19H,4-9,12-16H2,1-3H3
InChIKeyNFHITOKDXYCMCI-UHFFFAOYSA-N
MW336.59 g/mol
LogP6.09
Rot. Bonds11

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

tributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 23136035) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is tributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID23136035
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Nametributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCC[Si](CCCC)(CCCC)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C20H36O2Si/c1-4-7-12-23(13-8-5-2,14-9-6-3)22-20(21)19-16-17-10-11-18(19)15-17/h10-11,17-19H,4-9,12-16H2,1-3H3
InChIKeyNFHITOKDXYCMCI-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 56.09
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 bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 23136035) is tributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCC[Si](CCCC)(CCCC)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of tributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NFHITOKDXYCMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-4-7-12-23(13-8-5-2,14-9-6-3)22-20(21)19-16-17-10-11-18(19)15-17/h10-11,17-19H,4-9,12-16H2,1-3H3.
What are the key properties of tributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
tributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 336.59 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 23136035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).