dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate

C19H32O7Sn — CID 23184164

IUPACdibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate
SMILESCC(=O)CC(=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/C6H10O3.C5H6O4.2C4H9.Sn/c1-3-5(4(2)7)6(8)9;1-3(6)2-4(7)5(8)9;2*1-3-4-2;/h5H,3H2,1-2H3,(H,8,9);2H2,1H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyFZFFFGZHVHGSMP-UHFFFAOYSA-L
MW491.17 g/mol
LogP0.76
Rot. Bonds12

About dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate

dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate (PubChem CID 23184164) has the molecular formula C19H32O7Sn and a molecular weight of 491.17 g/mol. Its IUPAC name is dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Namedibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate
PubChem CID23184164
Molecular FormulaC19H32O7Sn
Molecular Weight491.17 g/mol
Exact Mass492.12
IUPAC Namedibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate
SMILESCC(=O)CC(=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/C6H10O3.C5H6O4.2C4H9.Sn/c1-3-5(4(2)7)6(8)9;1-3(6)2-4(7)5(8)9;2*1-3-4-2;/h5H,3H2,1-2H3,(H,8,9);2H2,1H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyFZFFFGZHVHGSMP-UHFFFAOYSA-L
XLogP0.76
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.17
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
CID 87243142
dibutyltin(2+);bis(2-sulfanylpropanoate)
CID 53471901
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
CID 87088599
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
CID 87072394
silver 2,4-dioxopentanoate
CID 87329053
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
2-ethylhexoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
CID 87420793

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate?
The IUPAC name of dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate (CID 23184164) is dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate.
What is the SMILES notation for dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate?
The canonical SMILES for dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate is CC(=O)CC(=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate?
The InChIKey is FZFFFGZHVHGSMP-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H10O3.C5H6O4.2C4H9.Sn/c1-3-5(4(2)7)6(8)9;1-3(6)2-4(7)5(8)9;2*1-3-4-2;/h5H,3H2,1-2H3,(H,8,9);2H2,1H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate?
dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate has a molecular weight of 491.17 g/mol, XLogP of 0.76, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);2,4-dioxopentanoate;2-ethyl-3-oxobutanoate is sourced from PubChem (CID 23184164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).