tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)

C21H35O10Zr — CID 172999441

IUPACtris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
SMILESCC(C)O.CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].[Zr+3]
InChIInChI=1S/3C6H10O3.C3H8O.Zr/c3*1-3-5(4(2)7)6(8)9;1-3(2)4;/h3*5H,3H2,1-2H3,(H,8,9);3-4H,1-2H3;/q;;;;+3/p-3
InChIKeyVQTLPLRJFUGEBE-UHFFFAOYSA-K
MW538.73 g/mol
LogP-1.56
Rot. Bonds9

About tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)

tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+) (PubChem CID 172999441) has the molecular formula C21H35O10Zr and a molecular weight of 538.73 g/mol. Its IUPAC name is tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+).

Molecular Properties

Compound Nametris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
PubChem CID172999441
Molecular FormulaC21H35O10Zr
Molecular Weight538.73 g/mol
Exact Mass537.13
IUPAC Nametris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
SMILESCC(C)O.CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].[Zr+3]
InChIInChI=1S/3C6H10O3.C3H8O.Zr/c3*1-3-5(4(2)7)6(8)9;1-3(2)4;/h3*5H,3H2,1-2H3,(H,8,9);3-4H,1-2H3;/q;;;;+3/p-3
InChIKeyVQTLPLRJFUGEBE-UHFFFAOYSA-K
XLogP-1.56
TPSA191.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.73
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)?
The IUPAC name of tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+) (CID 172999441) is tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+).
What is the SMILES notation for tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)?
The canonical SMILES for tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+) is CC(C)O.CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].CCC(C(C)=O)C(=O)[O-].[Zr+3].
What is the InChIKey of tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)?
The InChIKey is VQTLPLRJFUGEBE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H10O3.C3H8O.Zr/c3*1-3-5(4(2)7)6(8)9;1-3(2)4;/h3*5H,3H2,1-2H3,(H,8,9);3-4H,1-2H3;/q;;;;+3/p-3.
What are the key properties of tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)?
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+) has a molecular weight of 538.73 g/mol, XLogP of -1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+) is sourced from PubChem (CID 172999441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).