bis(2,4-dioxopentanoic acid);nickel;hexahydrate

C10H24NiO14 — CID 166064531

IUPACbis(2,4-dioxopentanoic acid);nickel;hexahydrate
SMILESCC(=O)CC(=O)C(=O)O.CC(=O)CC(=O)C(=O)O.O.O.O.O.O.O.[Ni]
InChIInChI=1S/2C5H6O4.Ni.6H2O/c2*1-3(6)2-4(7)5(8)9;;;;;;;/h2*2H2,1H3,(H,8,9);;6*1H2
InChIKeyVITVWCBTEPZSKL-UHFFFAOYSA-N
MW426.98 g/mol
LogP-5.71
Rot. Bonds6

About bis(2,4-dioxopentanoic acid);nickel;hexahydrate

bis(2,4-dioxopentanoic acid);nickel;hexahydrate (PubChem CID 166064531) has the molecular formula C10H24NiO14 and a molecular weight of 426.98 g/mol. Its IUPAC name is bis(2,4-dioxopentanoic acid);nickel;hexahydrate.

Molecular Properties

Compound Namebis(2,4-dioxopentanoic acid);nickel;hexahydrate
PubChem CID166064531
Molecular FormulaC10H24NiO14
Molecular Weight426.98 g/mol
Exact Mass426.05
IUPAC Namebis(2,4-dioxopentanoic acid);nickel;hexahydrate
SMILESCC(=O)CC(=O)C(=O)O.CC(=O)CC(=O)C(=O)O.O.O.O.O.O.O.[Ni]
InChIInChI=1S/2C5H6O4.Ni.6H2O/c2*1-3(6)2-4(7)5(8)9;;;;;;;/h2*2H2,1H3,(H,8,9);;6*1H2
InChIKeyVITVWCBTEPZSKL-UHFFFAOYSA-N
XLogP-5.71
TPSA331.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.98
LogP ≤ 5-5.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dioxopentanoic acid;palladium
CID 87130936
2,4-dioxopentanoic acid;gadolinium
CID 87456221
2,4-dioxopentanoic acid;rhodium
CID 87833287
2,4-dioxopentanoic acid;iridium
CID 87676479
acetic acid;alumane;2,4-dioxopentanoic acid
CID 175287698
CID 87196635
CID 87196635
titanium;2,4,6-trioxoheptanoic acid
CID 174769229
butan-1-ol;2,4-dioxopentanoic acid;zirconium
CID 174576253
nickel;pentane-2,4-dione
CID 158705791
nickel;3-oxobutanoic acid
CID 54611990
CID 87196642
CID 87196642
pentane-2,4-dione;titanium;tetrahydrate
CID 87923994

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dioxopentanoic acid);nickel;hexahydrate?
The IUPAC name of bis(2,4-dioxopentanoic acid);nickel;hexahydrate (CID 166064531) is bis(2,4-dioxopentanoic acid);nickel;hexahydrate.
What is the SMILES notation for bis(2,4-dioxopentanoic acid);nickel;hexahydrate?
The canonical SMILES for bis(2,4-dioxopentanoic acid);nickel;hexahydrate is CC(=O)CC(=O)C(=O)O.CC(=O)CC(=O)C(=O)O.O.O.O.O.O.O.[Ni].
What is the InChIKey of bis(2,4-dioxopentanoic acid);nickel;hexahydrate?
The InChIKey is VITVWCBTEPZSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6O4.Ni.6H2O/c2*1-3(6)2-4(7)5(8)9;;;;;;;/h2*2H2,1H3,(H,8,9);;6*1H2.
What are the key properties of bis(2,4-dioxopentanoic acid);nickel;hexahydrate?
bis(2,4-dioxopentanoic acid);nickel;hexahydrate has a molecular weight of 426.98 g/mol, XLogP of -5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dioxopentanoic acid);nickel;hexahydrate is sourced from PubChem (CID 166064531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).