tris(barium(2+)) diacetate

C4H6Ba3O4+4 — CID 19804496

IUPACtris(barium(2+)) diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Ba+2].[Ba+2].[Ba+2]
InChIInChI=1S/2C2H4O2.3Ba/c2*1-2(3)4;;;/h2*1H3,(H,3,4);;;/q;;3*+2/p-2
InChIKeyCYUFUQFRNAODHV-UHFFFAOYSA-L
MW530.07 g/mol
LogP-3.63
Rot. Bonds

About tris(barium(2+)) diacetate

tris(barium(2+)) diacetate (PubChem CID 19804496) has the molecular formula C4H6Ba3O4+4 and a molecular weight of 530.07 g/mol. Its IUPAC name is tris(barium(2+)) diacetate.

Molecular Properties

Compound Nametris(barium(2+)) diacetate
PubChem CID19804496
Molecular FormulaC4H6Ba3O4+4
Molecular Weight530.07 g/mol
Exact Mass531.74
IUPAC Nametris(barium(2+)) diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Ba+2].[Ba+2].[Ba+2]
InChIInChI=1S/2C2H4O2.3Ba/c2*1-2(3)4;;;/h2*1H3,(H,3,4);;;/q;;3*+2/p-2
InChIKeyCYUFUQFRNAODHV-UHFFFAOYSA-L
XLogP-3.63
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 5-3.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tris(barium(2+)) diacetate 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

zinc;barium(2+);hydride;diacetate
CID 173417196
tricalcium diacetate
CID 19804487
zirconium acetate
CID 18596
uranium hexaacetate
CID 20541057
manganese(3+) diacetate
CID 159209977
(indium(3+)) diacetate
CID 173450278
terbium(3+) acetate
CID 22482914
bis(cobalt(2+));tetraacetate
CID 157121376
CID 170997571
CID 170997571
nonasodium;nonaacetate
CID 173443222
uranium(4+) tetraacetate
CID 51035191
CID 87243144
CID 87243144

Frequently Asked Questions

What is the IUPAC name of tris(barium(2+)) diacetate?
The IUPAC name of tris(barium(2+)) diacetate (CID 19804496) is tris(barium(2+)) diacetate.
What is the SMILES notation for tris(barium(2+)) diacetate?
The canonical SMILES for tris(barium(2+)) diacetate is CC(=O)[O-].CC(=O)[O-].[Ba+2].[Ba+2].[Ba+2].
What is the InChIKey of tris(barium(2+)) diacetate?
The InChIKey is CYUFUQFRNAODHV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H4O2.3Ba/c2*1-2(3)4;;;/h2*1H3,(H,3,4);;;/q;;3*+2/p-2.
What are the key properties of tris(barium(2+)) diacetate?
tris(barium(2+)) diacetate has a molecular weight of 530.07 g/mol, XLogP of -3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(barium(2+)) diacetate is sourced from PubChem (CID 19804496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).