dialuminum;tris(2,2-dimethylpropanedioate)

C15H18Al2O12 — CID 160958498

IUPACdialuminum;tris(2,2-dimethylpropanedioate)
SMILESCC(C)(C(=O)[O-])C(=O)[O-].CC(C)(C(=O)[O-])C(=O)[O-].CC(C)(C(=O)[O-])C(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/3C5H8O4.2Al/c3*1-5(2,3(6)7)4(8)9;;/h3*1-2H3,(H,6,7)(H,8,9);;/q;;;2*+3/p-6
InChIKeySWSBCEWMQUOJFU-UHFFFAOYSA-H
MW444.26 g/mol
LogP-8.22
Rot. Bonds6

About dialuminum;tris(2,2-dimethylpropanedioate)

dialuminum;tris(2,2-dimethylpropanedioate) (PubChem CID 160958498) has the molecular formula C15H18Al2O12 and a molecular weight of 444.26 g/mol. Its IUPAC name is dialuminum;tris(2,2-dimethylpropanedioate).

Molecular Properties

Compound Namedialuminum;tris(2,2-dimethylpropanedioate)
PubChem CID160958498
Molecular FormulaC15H18Al2O12
Molecular Weight444.26 g/mol
Exact Mass444.04
IUPAC Namedialuminum;tris(2,2-dimethylpropanedioate)
SMILESCC(C)(C(=O)[O-])C(=O)[O-].CC(C)(C(=O)[O-])C(=O)[O-].CC(C)(C(=O)[O-])C(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/3C5H8O4.2Al/c3*1-5(2,3(6)7)4(8)9;;/h3*1-2H3,(H,6,7)(H,8,9);;/q;;;2*+3/p-6
InChIKeySWSBCEWMQUOJFU-UHFFFAOYSA-H
XLogP-8.22
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.26
LogP ≤ 5-8.22
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

copper 2,2-dimethylpropanedioate
CID 88802618
dipotassium;2,2-dimethylpropanedioate
CID 87067111
tris(2,2-dimethyl-3-oxobutanoate);gold(3+)
CID 23206789
sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate
CID 142301985
iodanium 2,2-dimethylpropanoate
CID 172810367
potassium 2,2-dimethylpropanoate
CID 23662159
2,2-dimethylpropanoate;palladium
CID 146681285
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145
(2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide
CID 139166121
magnesium 2,2-dichloropropanoate
CID 22770171
3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium
CID 21290420

Frequently Asked Questions

What is the IUPAC name of dialuminum;tris(2,2-dimethylpropanedioate)?
The IUPAC name of dialuminum;tris(2,2-dimethylpropanedioate) (CID 160958498) is dialuminum;tris(2,2-dimethylpropanedioate).
What is the SMILES notation for dialuminum;tris(2,2-dimethylpropanedioate)?
The canonical SMILES for dialuminum;tris(2,2-dimethylpropanedioate) is CC(C)(C(=O)[O-])C(=O)[O-].CC(C)(C(=O)[O-])C(=O)[O-].CC(C)(C(=O)[O-])C(=O)[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris(2,2-dimethylpropanedioate)?
The InChIKey is SWSBCEWMQUOJFU-UHFFFAOYSA-H. The full InChI is InChI=1S/3C5H8O4.2Al/c3*1-5(2,3(6)7)4(8)9;;/h3*1-2H3,(H,6,7)(H,8,9);;/q;;;2*+3/p-6.
What are the key properties of dialuminum;tris(2,2-dimethylpropanedioate)?
dialuminum;tris(2,2-dimethylpropanedioate) has a molecular weight of 444.26 g/mol, XLogP of -8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris(2,2-dimethylpropanedioate) is sourced from PubChem (CID 160958498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).