nickel(2+);3-oxobutanoate

C4H5NiO3+ — CID 22242614

IUPACnickel(2+);3-oxobutanoate
SMILESCC(=O)CC(=O)[O-].[Ni+2]
InChIInChI=1S/C4H6O3.Ni/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);/q;+2/p-1
InChIKeyNLVOIQLYUJPNSN-UHFFFAOYSA-M
MW159.77 g/mol
LogP-1.29
Rot. Bonds2

About nickel(2+);3-oxobutanoate

nickel(2+);3-oxobutanoate (PubChem CID 22242614) has the molecular formula C4H5NiO3+ and a molecular weight of 159.77 g/mol. Its IUPAC name is nickel(2+);3-oxobutanoate.

Molecular Properties

Compound Namenickel(2+);3-oxobutanoate
PubChem CID22242614
Molecular FormulaC4H5NiO3+
Molecular Weight159.77 g/mol
Exact Mass158.96
IUPAC Namenickel(2+);3-oxobutanoate
SMILESCC(=O)CC(=O)[O-].[Ni+2]
InChIInChI=1S/C4H6O3.Ni/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);/q;+2/p-1
InChIKeyNLVOIQLYUJPNSN-UHFFFAOYSA-M
XLogP-1.29
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.77
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);bis(3-oxobutanoate)
CID 87577047
hexakis(3-oxobutanoate);tungsten
CID 173116333
tris(3-oxobutanoate);vanadium
CID 14671412
pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)
CID 19008568
bis(3-oxobutanoate);propylaluminum(2+)
CID 175370706
cobalt(3+);3-oxobutanoate;bis(propan-2-olate)
CID 173419525
3-oxobutanoate;prop-2-enoate
CID 21216987
N,N-diethylethanamine;3-oxobutanoate
CID 19857191
tetrakis(3,5-dioxohexanoate);zirconium(4+)
CID 22717551
cycloocta-1,5-diene;3-oxobutanoate;rhodium
CID 159127896
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283
silver;iridium(3+);tetraacetate
CID 175390811

Frequently Asked Questions

What is the IUPAC name of nickel(2+);3-oxobutanoate?
The IUPAC name of nickel(2+);3-oxobutanoate (CID 22242614) is nickel(2+);3-oxobutanoate.
What is the SMILES notation for nickel(2+);3-oxobutanoate?
The canonical SMILES for nickel(2+);3-oxobutanoate is CC(=O)CC(=O)[O-].[Ni+2].
What is the InChIKey of nickel(2+);3-oxobutanoate?
The InChIKey is NLVOIQLYUJPNSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O3.Ni/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);/q;+2/p-1.
What are the key properties of nickel(2+);3-oxobutanoate?
nickel(2+);3-oxobutanoate has a molecular weight of 159.77 g/mol, XLogP of -1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);3-oxobutanoate is sourced from PubChem (CID 22242614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).