barium(2+);bis(3-oxobutanoate)

C8H10BaO6 — CID 87577047

IUPACbarium(2+);bis(3-oxobutanoate)
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Ba+2]
InChIInChI=1S/2C4H6O3.Ba/c2*1-3(5)2-4(6)7;/h2*2H2,1H3,(H,6,7);/q;;+2/p-2
InChIKeyVPYPCHSGWXCVII-UHFFFAOYSA-L
MW339.49 g/mol
LogP-2.95
Rot. Bonds4

About barium(2+);bis(3-oxobutanoate)

barium(2+);bis(3-oxobutanoate) (PubChem CID 87577047) has the molecular formula C8H10BaO6 and a molecular weight of 339.49 g/mol. Its IUPAC name is barium(2+);bis(3-oxobutanoate).

Molecular Properties

Compound Namebarium(2+);bis(3-oxobutanoate)
PubChem CID87577047
Molecular FormulaC8H10BaO6
Molecular Weight339.49 g/mol
Exact Mass339.95
IUPAC Namebarium(2+);bis(3-oxobutanoate)
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Ba+2]
InChIInChI=1S/2C4H6O3.Ba/c2*1-3(5)2-4(6)7;/h2*2H2,1H3,(H,6,7);/q;;+2/p-2
InChIKeyVPYPCHSGWXCVII-UHFFFAOYSA-L
XLogP-2.95
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 5-2.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 173116333
nickel(2+);3-oxobutanoate
CID 22242614
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
barium(2+);pentane-2,4-dione
CID 23298949
tris(barium(2+)) diacetate
CID 19804496

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3-oxobutanoate)?
The IUPAC name of barium(2+);bis(3-oxobutanoate) (CID 87577047) is barium(2+);bis(3-oxobutanoate).
What is the SMILES notation for barium(2+);bis(3-oxobutanoate)?
The canonical SMILES for barium(2+);bis(3-oxobutanoate) is CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(3-oxobutanoate)?
The InChIKey is VPYPCHSGWXCVII-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H6O3.Ba/c2*1-3(5)2-4(6)7;/h2*2H2,1H3,(H,6,7);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3-oxobutanoate)?
barium(2+);bis(3-oxobutanoate) has a molecular weight of 339.49 g/mol, XLogP of -2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3-oxobutanoate) is sourced from PubChem (CID 87577047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).