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

C21H38O2Si — CID 23136029

IUPACtributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCC[Si](CCCC)(CCCC)OC(=O)C1(C)CC2C=CC1C2
InChIInChI=1S/C21H38O2Si/c1-5-8-13-24(14-9-6-2,15-10-7-3)23-20(22)21(4)17-18-11-12-19(21)16-18/h11-12,18-19H,5-10,13-17H2,1-4H3
InChIKeyCCCCGLMDLZJURR-UHFFFAOYSA-N
MW350.62 g/mol
LogP6.48
Rot. Bonds11

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

tributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 23136029) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is tributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID23136029
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Nametributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCC[Si](CCCC)(CCCC)OC(=O)C1(C)CC2C=CC1C2
InChIInChI=1S/C21H38O2Si/c1-5-8-13-24(14-9-6-2,15-10-7-3)23-20(22)21(4)17-18-11-12-19(21)16-18/h11-12,18-19H,5-10,13-17H2,1-4H3
InChIKeyCCCCGLMDLZJURR-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.48
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-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 23136029) is tributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCC[Si](CCCC)(CCCC)OC(=O)C1(C)CC2C=CC1C2.
What is the InChIKey of tributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CCCCGLMDLZJURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-5-8-13-24(14-9-6-2,15-10-7-3)23-20(22)21(4)17-18-11-12-19(21)16-18/h11-12,18-19H,5-10,13-17H2,1-4H3.
What are the key properties of tributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
tributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 350.62 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 23136029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).