2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium

C15H34O6Zr — CID 87420924

IUPAC2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium
SMILESCC(C)O.CC(C)O.CC(C)O.CCC(C(C)=O)C(=O)O.[Zr]
InChIInChI=1S/C6H10O3.3C3H8O.Zr/c1-3-5(4(2)7)6(8)9;3*1-3(2)4;/h5H,3H2,1-2H3,(H,8,9);3*3-4H,1-2H3;
InChIKeyASDBNHCBFBPJJR-UHFFFAOYSA-N
MW401.66 g/mol
LogP1.85
Rot. Bonds3

About 2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium

2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium (PubChem CID 87420924) has the molecular formula C15H34O6Zr and a molecular weight of 401.66 g/mol. Its IUPAC name is 2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium.

Molecular Properties

Compound Name2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium
PubChem CID87420924
Molecular FormulaC15H34O6Zr
Molecular Weight401.66 g/mol
Exact Mass400.14
IUPAC Name2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium
SMILESCC(C)O.CC(C)O.CC(C)O.CCC(C(C)=O)C(=O)O.[Zr]
InChIInChI=1S/C6H10O3.3C3H8O.Zr/c1-3-5(4(2)7)6(8)9;3*1-3(2)4;/h5H,3H2,1-2H3,(H,8,9);3*3-4H,1-2H3;
InChIKeyASDBNHCBFBPJJR-UHFFFAOYSA-N
XLogP1.85
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.66
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium?
The IUPAC name of 2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium (CID 87420924) is 2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium.
What is the SMILES notation for 2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium?
The canonical SMILES for 2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium is CC(C)O.CC(C)O.CC(C)O.CCC(C(C)=O)C(=O)O.[Zr].
What is the InChIKey of 2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium?
The InChIKey is ASDBNHCBFBPJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.3C3H8O.Zr/c1-3-5(4(2)7)6(8)9;3*1-3(2)4;/h5H,3H2,1-2H3,(H,8,9);3*3-4H,1-2H3;.
What are the key properties of 2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium?
2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium has a molecular weight of 401.66 g/mol, XLogP of 1.85, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium is sourced from PubChem (CID 87420924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).