tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+)

C18H37O6Zr — CID 159374848

IUPACtris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+)
SMILESCCCC[O-].CCCC[O-].CCCC[O-].CCOC(=O)CC(C)=O.[Zr+3]
InChIInChI=1S/C6H10O3.3C4H9O.Zr/c1-3-9-6(8)4-5(2)7;3*1-2-3-4-5;/h3-4H2,1-2H3;3*2-4H2,1H3;/q;3*-1;+3
InChIKeyLKEKJWAPSMYJAQ-UHFFFAOYSA-N
MW440.71 g/mol
LogP0.97
Rot. Bonds9

About tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+)

tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+) (PubChem CID 159374848) has the molecular formula C18H37O6Zr and a molecular weight of 440.71 g/mol. Its IUPAC name is tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+).

Molecular Properties

Compound Nametris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+)
PubChem CID159374848
Molecular FormulaC18H37O6Zr
Molecular Weight440.71 g/mol
Exact Mass439.16
IUPAC Nametris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+)
SMILESCCCC[O-].CCCC[O-].CCCC[O-].CCOC(=O)CC(C)=O.[Zr+3]
InChIInChI=1S/C6H10O3.3C4H9O.Zr/c1-3-9-6(8)4-5(2)7;3*1-2-3-4-5;/h3-4H2,1-2H3;3*2-4H2,1H3;/q;3*-1;+3
InChIKeyLKEKJWAPSMYJAQ-UHFFFAOYSA-N
XLogP0.97
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.71
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+)?
The IUPAC name of tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+) (CID 159374848) is tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+).
What is the SMILES notation for tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+)?
The canonical SMILES for tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+) is CCCC[O-].CCCC[O-].CCCC[O-].CCOC(=O)CC(C)=O.[Zr+3].
What is the InChIKey of tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+)?
The InChIKey is LKEKJWAPSMYJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.3C4H9O.Zr/c1-3-9-6(8)4-5(2)7;3*1-2-3-4-5;/h3-4H2,1-2H3;3*2-4H2,1H3;/q;3*-1;+3.
What are the key properties of tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+)?
tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+) has a molecular weight of 440.71 g/mol, XLogP of 0.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+) is sourced from PubChem (CID 159374848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).