tetrakis(3,5-dioxohexanoate);zirconium(4+)

C24H28O16Zr — CID 22717551

IUPACtetrakis(3,5-dioxohexanoate);zirconium(4+)
SMILESCC(=O)CC(=O)CC(=O)[O-].CC(=O)CC(=O)CC(=O)[O-].CC(=O)CC(=O)CC(=O)[O-].CC(=O)CC(=O)CC(=O)[O-].[Zr+4]
InChIInChI=1S/4C6H8O4.Zr/c4*1-4(7)2-5(8)3-6(9)10;/h4*2-3H2,1H3,(H,9,10);/q;;;;+4/p-4
InChIKeyCCJXRLHGBZEQIB-UHFFFAOYSA-J
MW663.70 g/mol
LogP-5.30
Rot. Bonds16

About tetrakis(3,5-dioxohexanoate);zirconium(4+)

tetrakis(3,5-dioxohexanoate);zirconium(4+) (PubChem CID 22717551) has the molecular formula C24H28O16Zr and a molecular weight of 663.70 g/mol. Its IUPAC name is tetrakis(3,5-dioxohexanoate);zirconium(4+).

Molecular Properties

Compound Nametetrakis(3,5-dioxohexanoate);zirconium(4+)
PubChem CID22717551
Molecular FormulaC24H28O16Zr
Molecular Weight663.70 g/mol
Exact Mass662.04
IUPAC Nametetrakis(3,5-dioxohexanoate);zirconium(4+)
SMILESCC(=O)CC(=O)CC(=O)[O-].CC(=O)CC(=O)CC(=O)[O-].CC(=O)CC(=O)CC(=O)[O-].CC(=O)CC(=O)CC(=O)[O-].[Zr+4]
InChIInChI=1S/4C6H8O4.Zr/c4*1-4(7)2-5(8)3-6(9)10;/h4*2-3H2,1H3,(H,9,10);/q;;;;+4/p-4
InChIKeyCCJXRLHGBZEQIB-UHFFFAOYSA-J
XLogP-5.30
TPSA297.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 5-5.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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tris(3-oxobutanoate);vanadium
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undecane-2,4,6,8,10-pentone
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pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)
CID 19008568
bis(3-oxobutanoate);propylaluminum(2+)
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cobalt(3+);3-oxobutanoate;bis(propan-2-olate)
CID 173419525
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
titanium;2,4,6-trioxoheptanoic acid
CID 174769229
3,5-dioxohexanoyl chloride
CID 130027067
3,5-dioxohexanethioic S-acid
CID 54506348

Frequently Asked Questions

What is the IUPAC name of tetrakis(3,5-dioxohexanoate);zirconium(4+)?
The IUPAC name of tetrakis(3,5-dioxohexanoate);zirconium(4+) (CID 22717551) is tetrakis(3,5-dioxohexanoate);zirconium(4+).
What is the SMILES notation for tetrakis(3,5-dioxohexanoate);zirconium(4+)?
The canonical SMILES for tetrakis(3,5-dioxohexanoate);zirconium(4+) is CC(=O)CC(=O)CC(=O)[O-].CC(=O)CC(=O)CC(=O)[O-].CC(=O)CC(=O)CC(=O)[O-].CC(=O)CC(=O)CC(=O)[O-].[Zr+4].
What is the InChIKey of tetrakis(3,5-dioxohexanoate);zirconium(4+)?
The InChIKey is CCJXRLHGBZEQIB-UHFFFAOYSA-J. The full InChI is InChI=1S/4C6H8O4.Zr/c4*1-4(7)2-5(8)3-6(9)10;/h4*2-3H2,1H3,(H,9,10);/q;;;;+4/p-4.
What are the key properties of tetrakis(3,5-dioxohexanoate);zirconium(4+)?
tetrakis(3,5-dioxohexanoate);zirconium(4+) has a molecular weight of 663.70 g/mol, XLogP of -5.30, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3,5-dioxohexanoate);zirconium(4+) is sourced from PubChem (CID 22717551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).