ethyl 2-methylpropanoate;pentachloro-λ5-stibane

C6H12Cl5O2Sb — CID 139244131

IUPACethyl 2-methylpropanoate;pentachloro-λ5-stibane
SMILESCCOC(=O)C(C)C.Cl[Sb](Cl)(Cl)(Cl)Cl
InChIInChI=1S/C6H12O2.5ClH.Sb/c1-4-8-6(7)5(2)3;;;;;;/h5H,4H2,1-3H3;5*1H;/q;;;;;;+5/p-5
InChIKeyXGYOQZBGDBINPL-UHFFFAOYSA-I
MW415.19 g/mol
LogP4.27
Rot. Bonds2

About ethyl 2-methylpropanoate;pentachloro-λ5-stibane

ethyl 2-methylpropanoate;pentachloro-λ5-stibane (PubChem CID 139244131) has the molecular formula C6H12Cl5O2Sb and a molecular weight of 415.19 g/mol. Its IUPAC name is ethyl 2-methylpropanoate;pentachloro-λ5-stibane.

Molecular Properties

Compound Nameethyl 2-methylpropanoate;pentachloro-λ5-stibane
PubChem CID139244131
Molecular FormulaC6H12Cl5O2Sb
Molecular Weight415.19 g/mol
Exact Mass411.83
IUPAC Nameethyl 2-methylpropanoate;pentachloro-λ5-stibane
SMILESCCOC(=O)C(C)C.Cl[Sb](Cl)(Cl)(Cl)Cl
InChIInChI=1S/C6H12O2.5ClH.Sb/c1-4-8-6(7)5(2)3;;;;;;/h5H,4H2,1-3H3;5*1H;/q;;;;;;+5/p-5
InChIKeyXGYOQZBGDBINPL-UHFFFAOYSA-I
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.19
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylpropanoate;pentachloro-λ5-stibane?
The IUPAC name of ethyl 2-methylpropanoate;pentachloro-λ5-stibane (CID 139244131) is ethyl 2-methylpropanoate;pentachloro-λ5-stibane.
What is the SMILES notation for ethyl 2-methylpropanoate;pentachloro-λ5-stibane?
The canonical SMILES for ethyl 2-methylpropanoate;pentachloro-λ5-stibane is CCOC(=O)C(C)C.Cl[Sb](Cl)(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-methylpropanoate;pentachloro-λ5-stibane?
The InChIKey is XGYOQZBGDBINPL-UHFFFAOYSA-I. The full InChI is InChI=1S/C6H12O2.5ClH.Sb/c1-4-8-6(7)5(2)3;;;;;;/h5H,4H2,1-3H3;5*1H;/q;;;;;;+5/p-5.
What are the key properties of ethyl 2-methylpropanoate;pentachloro-λ5-stibane?
ethyl 2-methylpropanoate;pentachloro-λ5-stibane has a molecular weight of 415.19 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylpropanoate;pentachloro-λ5-stibane is sourced from PubChem (CID 139244131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).