tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate

C18H12Al4O30 — CID 21451236

IUPACtetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate
SMILESO=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[Al+3].[Al+3].[Al+3].[Al+3]
InChIInChI=1S/3C4H6O6.3C2H2O4.4Al/c3*5-1(3(7)8)2(6)4(9)10;3*3-1(4)2(5)6;;;;/h3*1-2,5-6H,(H,7,8)(H,9,10);3*(H,3,4)(H,5,6);;;;/q;;;;;;4*+3/p-12
InChIKeyHCGIRWMQOYLSBE-UHFFFAOYSA-B
MW816.19 g/mol
LogP-26.44
Rot. Bonds9

About tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate

tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate (PubChem CID 21451236) has the molecular formula C18H12Al4O30 and a molecular weight of 816.19 g/mol. Its IUPAC name is tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate.

Molecular Properties

Compound Nametetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate
PubChem CID21451236
Molecular FormulaC18H12Al4O30
Molecular Weight816.19 g/mol
Exact Mass815.87
IUPAC Nametetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate
SMILESO=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[Al+3].[Al+3].[Al+3].[Al+3]
InChIInChI=1S/3C4H6O6.3C2H2O4.4Al/c3*5-1(3(7)8)2(6)4(9)10;3*3-1(4)2(5)6;;;;/h3*1-2,5-6H,(H,7,8)(H,9,10);3*(H,3,4)(H,5,6);;;;/q;;;;;;4*+3/p-12
InChIKeyHCGIRWMQOYLSBE-UHFFFAOYSA-B
XLogP-26.44
TPSA602.94 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.19
LogP ≤ 5-26.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
potassium;2,3-dihydroxybutanedioate;zirconium(2+)
CID 19373860
potassium;antimony(3+);bis((2R,3R)-2,3-dihydroxybutanedioate)
CID 90471392
2,3-dihydroxybutanedioate
CID 19608871
dibismuth;tris((2R,3R)-2,3-dihydroxybutanedioate)
CID 3080629
2,3-dihydroxybutanedioate;manganese(2+)
CID 22027285
azanium;potassium;sodium;2,3-dihydroxybutanedioate;chloride
CID 160595070
copper;2,3-dihydroxybutanedioate;tetrahydrate
CID 159915205
dibismuth;tris(2,3-dihydroxybutanedioate);hexahydrate
CID 173203823
calcium;carbonic acid;2,3-dihydroxybutanedioate
CID 158616443
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716
dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
CID 159194146

Frequently Asked Questions

What is the IUPAC name of tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate?
The IUPAC name of tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate (CID 21451236) is tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate.
What is the SMILES notation for tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate?
The canonical SMILES for tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate is O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[Al+3].[Al+3].[Al+3].[Al+3].
What is the InChIKey of tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate?
The InChIKey is HCGIRWMQOYLSBE-UHFFFAOYSA-B. The full InChI is InChI=1S/3C4H6O6.3C2H2O4.4Al/c3*5-1(3(7)8)2(6)4(9)10;3*3-1(4)2(5)6;;;;/h3*1-2,5-6H,(H,7,8)(H,9,10);3*(H,3,4)(H,5,6);;;;/q;;;;;;4*+3/p-12.
What are the key properties of tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate?
tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate has a molecular weight of 816.19 g/mol, XLogP of -26.44, 9 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tetraaluminum;tris(2,3-dihydroxybutanedioate);oxalate is sourced from PubChem (CID 21451236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).