bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)

C20H38O8Zr — CID 87420710

IUPACbis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
SMILESCC(C)CO.CC(C)CO.CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].[Zr+2]
InChIInChI=1S/2C6H10O3.2C4H10O.Zr/c2*1-3-5(4(2)7)6(8)9;2*1-4(2)3-5;/h2*5H,3H2,1-2H3,(H,8,9);2*4-5H,3H2,1-2H3;/q;;;;+2/p-2
InChIKeyOTKNWEWXCUPXRE-UHFFFAOYSA-L
MW497.74 g/mol
LogP-0.03
Rot. Bonds8

About bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)

bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+) (PubChem CID 87420710) has the molecular formula C20H38O8Zr and a molecular weight of 497.74 g/mol. Its IUPAC name is bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+).

Molecular Properties

Compound Namebis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
PubChem CID87420710
Molecular FormulaC20H38O8Zr
Molecular Weight497.74 g/mol
Exact Mass496.16
IUPAC Namebis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
SMILESCC(C)CO.CC(C)CO.CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].[Zr+2]
InChIInChI=1S/2C6H10O3.2C4H10O.Zr/c2*1-3-5(4(2)7)6(8)9;2*1-4(2)3-5;/h2*5H,3H2,1-2H3,(H,8,9);2*4-5H,3H2,1-2H3;/q;;;;+2/p-2
InChIKeyOTKNWEWXCUPXRE-UHFFFAOYSA-L
XLogP-0.03
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.74
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
CID 87072394
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
CID 87088599
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
dialuminum;tris(2-ethylpropanedioate)
CID 157429593
magnesium 2-ethylpropanedioate
CID 22261989
3-(hydroxymethyl)pentane-2,4-dione
CID 21422016
butoxyaluminum(2+);bis(2-ethyl-3-oxobutanoate)
CID 87243142
ethanol;2-ethyl-3-oxobutanoic acid
CID 87682389
dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)
CID 19099053

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)?
The IUPAC name of bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+) (CID 87420710) is bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+).
What is the SMILES notation for bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)?
The canonical SMILES for bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+) is CC(C)CO.CC(C)CO.CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].[Zr+2].
What is the InChIKey of bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)?
The InChIKey is OTKNWEWXCUPXRE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.2C4H10O.Zr/c2*1-3-5(4(2)7)6(8)9;2*1-4(2)3-5;/h2*5H,3H2,1-2H3,(H,8,9);2*4-5H,3H2,1-2H3;/q;;;;+2/p-2.
What are the key properties of bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)?
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+) has a molecular weight of 497.74 g/mol, XLogP of -0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+) is sourced from PubChem (CID 87420710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).