dialuminum;tris(2-ethylpropanedioate)

C15H18Al2O12 — CID 157429593

IUPACdialuminum;tris(2-ethylpropanedioate)
SMILESCCC(C(=O)[O-])C(=O)[O-].CCC(C(=O)[O-])C(=O)[O-].CCC(C(=O)[O-])C(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/3C5H8O4.2Al/c3*1-2-3(4(6)7)5(8)9;;/h3*3H,2H2,1H3,(H,6,7)(H,8,9);;/q;;;2*+3/p-6
InChIKeyBQJIYGRZHBZRJC-UHFFFAOYSA-H
MW444.26 g/mol
LogP-8.22
Rot. Bonds9

About dialuminum;tris(2-ethylpropanedioate)

dialuminum;tris(2-ethylpropanedioate) (PubChem CID 157429593) has the molecular formula C15H18Al2O12 and a molecular weight of 444.26 g/mol. Its IUPAC name is dialuminum;tris(2-ethylpropanedioate).

Molecular Properties

Compound Namedialuminum;tris(2-ethylpropanedioate)
PubChem CID157429593
Molecular FormulaC15H18Al2O12
Molecular Weight444.26 g/mol
Exact Mass444.04
IUPAC Namedialuminum;tris(2-ethylpropanedioate)
SMILESCCC(C(=O)[O-])C(=O)[O-].CCC(C(=O)[O-])C(=O)[O-].CCC(C(=O)[O-])C(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/3C5H8O4.2Al/c3*1-2-3(4(6)7)5(8)9;;/h3*3H,2H2,1H3,(H,6,7)(H,8,9);;/q;;;2*+3/p-6
InChIKeyBQJIYGRZHBZRJC-UHFFFAOYSA-H
XLogP-8.22
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
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

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Frequently Asked Questions

What is the IUPAC name of dialuminum;tris(2-ethylpropanedioate)?
The IUPAC name of dialuminum;tris(2-ethylpropanedioate) (CID 157429593) is dialuminum;tris(2-ethylpropanedioate).
What is the SMILES notation for dialuminum;tris(2-ethylpropanedioate)?
The canonical SMILES for dialuminum;tris(2-ethylpropanedioate) is CCC(C(=O)[O-])C(=O)[O-].CCC(C(=O)[O-])C(=O)[O-].CCC(C(=O)[O-])C(=O)[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris(2-ethylpropanedioate)?
The InChIKey is BQJIYGRZHBZRJC-UHFFFAOYSA-H. The full InChI is InChI=1S/3C5H8O4.2Al/c3*1-2-3(4(6)7)5(8)9;;/h3*3H,2H2,1H3,(H,6,7)(H,8,9);;/q;;;2*+3/p-6.
What are the key properties of dialuminum;tris(2-ethylpropanedioate)?
dialuminum;tris(2-ethylpropanedioate) has a molecular weight of 444.26 g/mol, XLogP of -8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris(2-ethylpropanedioate) is sourced from PubChem (CID 157429593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).