dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)

C24H42Al2O12 — CID 22382793

IUPACdialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
SMILESCC(=O)C(C)C(=O)[O-].CC(=O)C(C)C(=O)[O-].CC(=O)C(C)C(=O)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Al+3].[Al+3]
InChIInChI=1S/3C5H8O3.3C3H7O.2Al/c3*1-3(4(2)6)5(7)8;3*1-3(2)4;;/h3*3H,1-2H3,(H,7,8);3*3H,1-2H3;;/q;;;3*-1;2*+3/p-3
InChIKeyVLQWRGSJNZAIMI-UHFFFAOYSA-K
MW576.55 g/mol
LogP-4.61
Rot. Bonds6

About dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)

dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate) (PubChem CID 22382793) has the molecular formula C24H42Al2O12 and a molecular weight of 576.55 g/mol. Its IUPAC name is dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate).

Molecular Properties

Compound Namedialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
PubChem CID22382793
Molecular FormulaC24H42Al2O12
Molecular Weight576.55 g/mol
Exact Mass576.23
IUPAC Namedialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
SMILESCC(=O)C(C)C(=O)[O-].CC(=O)C(C)C(=O)[O-].CC(=O)C(C)C(=O)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Al+3].[Al+3]
InChIInChI=1S/3C5H8O3.3C3H7O.2Al/c3*1-3(4(2)6)5(7)8;3*1-3(2)4;;/h3*3H,1-2H3,(H,7,8);3*3H,1-2H3;;/q;;;3*-1;2*+3/p-3
InChIKeyVLQWRGSJNZAIMI-UHFFFAOYSA-K
XLogP-4.61
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 5-4.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-methyl-3-oxobutanoate
CID 23705742
carbanylium;methane;2-methyl-3-oxobutanoate
CID 157226748
aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)
CID 173021561
aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate
CID 173033967
dilithium;2-methylpropanedioate
CID 87066943
aluminum;tris(propan-2-olate);propan-2-one
CID 21261065
disilver;2-methylpropanedioate
CID 121393244
diazanium;propan-2-olate;acetate
CID 141066617
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
dilithium bis(2-methylpropanoate)
CID 86626069
calcium bis(2-methylpropanoate)
CID 102602609

Frequently Asked Questions

What is the IUPAC name of dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)?
The IUPAC name of dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate) (CID 22382793) is dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate).
What is the SMILES notation for dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)?
The canonical SMILES for dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate) is CC(=O)C(C)C(=O)[O-].CC(=O)C(C)C(=O)[O-].CC(=O)C(C)C(=O)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)?
The InChIKey is VLQWRGSJNZAIMI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C5H8O3.3C3H7O.2Al/c3*1-3(4(2)6)5(7)8;3*1-3(2)4;;/h3*3H,1-2H3,(H,7,8);3*3H,1-2H3;;/q;;;3*-1;2*+3/p-3.
What are the key properties of dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)?
dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate) has a molecular weight of 576.55 g/mol, XLogP of -4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate) is sourced from PubChem (CID 22382793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).