nickel;3-oxobutanoic acid

C4H6NiO3 — CID 54611990

IUPACnickel;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.[Ni]
InChIInChI=1S/C4H6O3.Ni/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);
InChIKeySBZKZFCDJZDGCP-UHFFFAOYSA-N
MW160.78 g/mol
LogP0.05
Rot. Bonds2

About nickel;3-oxobutanoic acid

nickel;3-oxobutanoic acid (PubChem CID 54611990) has the molecular formula C4H6NiO3 and a molecular weight of 160.78 g/mol. Its IUPAC name is nickel;3-oxobutanoic acid.

Molecular Properties

Compound Namenickel;3-oxobutanoic acid
PubChem CID54611990
Molecular FormulaC4H6NiO3
Molecular Weight160.78 g/mol
Exact Mass159.97
IUPAC Namenickel;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.[Ni]
InChIInChI=1S/C4H6O3.Ni/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);
InChIKeySBZKZFCDJZDGCP-UHFFFAOYSA-N
XLogP0.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.78
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze nickel;3-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxobutanoic acid
CID 96
ethene;3-oxobutanoic acid
CID 160700842
dihydroxy(dioxo)chromium;3-oxobutanoic acid
CID 87498102
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
chloroethane;3-oxobutanoic acid
CID 174461948
calcium;3-oxobutanoic acid;carbonate
CID 175960465
3-oxobutanoic acid;sulfurous acid
CID 88749298
3-oxobutanoic acid;propane;zirconium
CID 175002834
ethenol;3-oxobutanoic acid
CID 87303365
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
nickel;pentane-2,4-dione
CID 158705791
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
CID 160605037

Frequently Asked Questions

What is the IUPAC name of nickel;3-oxobutanoic acid?
The IUPAC name of nickel;3-oxobutanoic acid (CID 54611990) is nickel;3-oxobutanoic acid.
What is the SMILES notation for nickel;3-oxobutanoic acid?
The canonical SMILES for nickel;3-oxobutanoic acid is CC(=O)CC(=O)O.[Ni].
What is the InChIKey of nickel;3-oxobutanoic acid?
The InChIKey is SBZKZFCDJZDGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.Ni/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);.
What are the key properties of nickel;3-oxobutanoic acid?
nickel;3-oxobutanoic acid has a molecular weight of 160.78 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;3-oxobutanoic acid is sourced from PubChem (CID 54611990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).