[tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate

C16H28O3Si — CID 10063175

IUPAC[tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate
SMILESCCCCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)CC1
InChIInChI=1S/C16H28O3Si/c1-7-8-9-12-10-11-13(17)14(12)15(18)19-20(5,6)16(2,3)4/h7-11H2,1-6H3
InChIKeyCSHGXOZEAYICGN-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.38
Rot. Bonds5

About [tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate

[tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate (PubChem CID 10063175) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate
PubChem CID10063175
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name[tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate
SMILESCCCCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)CC1
InChIInChI=1S/C16H28O3Si/c1-7-8-9-12-10-11-13(17)14(12)15(18)19-20(5,6)16(2,3)4/h7-11H2,1-6H3
InChIKeyCSHGXOZEAYICGN-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate (CID 10063175) is [tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate is CCCCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)CC1.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is CSHGXOZEAYICGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-7-8-9-12-10-11-13(17)14(12)15(18)19-20(5,6)16(2,3)4/h7-11H2,1-6H3.
What are the key properties of [tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate?
[tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 296.48 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 2-butyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 10063175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).