ethyl 3-oxobutanoate;λ2-stannane

C6H12O3Sn — CID 175443990

IUPACethyl 3-oxobutanoate;λ2-stannane
SMILESCCOC(=O)CC(C)=O.[SnH2]
InChIInChI=1S/C6H10O3.Sn.2H/c1-3-9-6(8)4-5(2)7;;;/h3-4H2,1-2H3;;;
InChIKeyKCLHPGAPQDEJLG-UHFFFAOYSA-N
MW250.87 g/mol
LogP-0.39
Rot. Bonds3

About ethyl 3-oxobutanoate;λ2-stannane

ethyl 3-oxobutanoate;λ2-stannane (PubChem CID 175443990) has the molecular formula C6H12O3Sn and a molecular weight of 250.87 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;λ2-stannane.

Molecular Properties

Compound Nameethyl 3-oxobutanoate;λ2-stannane
PubChem CID175443990
Molecular FormulaC6H12O3Sn
Molecular Weight250.87 g/mol
Exact Mass251.98
IUPAC Nameethyl 3-oxobutanoate;λ2-stannane
SMILESCCOC(=O)CC(C)=O.[SnH2]
InChIInChI=1S/C6H10O3.Sn.2H/c1-3-9-6(8)4-5(2)7;;;/h3-4H2,1-2H3;;;
InChIKeyKCLHPGAPQDEJLG-UHFFFAOYSA-N
XLogP-0.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.87
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 19859999
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silver ethyl 3-oxobutanoate
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dioxotitanium;bis(ethyl 3-oxobutanoate);propane
CID 22178912
CID 87233794
CID 87233794
ethyl 3-oxobutanoate;nitrous acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;λ2-stannane?
The IUPAC name of ethyl 3-oxobutanoate;λ2-stannane (CID 175443990) is ethyl 3-oxobutanoate;λ2-stannane.
What is the SMILES notation for ethyl 3-oxobutanoate;λ2-stannane?
The canonical SMILES for ethyl 3-oxobutanoate;λ2-stannane is CCOC(=O)CC(C)=O.[SnH2].
What is the InChIKey of ethyl 3-oxobutanoate;λ2-stannane?
The InChIKey is KCLHPGAPQDEJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.Sn.2H/c1-3-9-6(8)4-5(2)7;;;/h3-4H2,1-2H3;;;.
What are the key properties of ethyl 3-oxobutanoate;λ2-stannane?
ethyl 3-oxobutanoate;λ2-stannane has a molecular weight of 250.87 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;λ2-stannane is sourced from PubChem (CID 175443990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).