dialuminum;tris(2-pentan-3-ylpropanedioate)

C24H36Al2O12 — CID 161109779

IUPACdialuminum;tris(2-pentan-3-ylpropanedioate)
SMILESCCC(CC)C(C(=O)[O-])C(=O)[O-].CCC(CC)C(C(=O)[O-])C(=O)[O-].CCC(CC)C(C(=O)[O-])C(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/3C8H14O4.2Al/c3*1-3-5(4-2)6(7(9)10)8(11)12;;/h3*5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12);;/q;;;2*+3/p-6
InChIKeyUJNQKSBPKOFKQX-UHFFFAOYSA-H
MW570.50 g/mol
LogP-5.15
Rot. Bonds15

About dialuminum;tris(2-pentan-3-ylpropanedioate)

dialuminum;tris(2-pentan-3-ylpropanedioate) (PubChem CID 161109779) has the molecular formula C24H36Al2O12 and a molecular weight of 570.50 g/mol. Its IUPAC name is dialuminum;tris(2-pentan-3-ylpropanedioate).

Molecular Properties

Compound Namedialuminum;tris(2-pentan-3-ylpropanedioate)
PubChem CID161109779
Molecular FormulaC24H36Al2O12
Molecular Weight570.50 g/mol
Exact Mass570.18
IUPAC Namedialuminum;tris(2-pentan-3-ylpropanedioate)
SMILESCCC(CC)C(C(=O)[O-])C(=O)[O-].CCC(CC)C(C(=O)[O-])C(=O)[O-].CCC(CC)C(C(=O)[O-])C(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/3C8H14O4.2Al/c3*1-3-5(4-2)6(7(9)10)8(11)12;;/h3*5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12);;/q;;;2*+3/p-6
InChIKeyUJNQKSBPKOFKQX-UHFFFAOYSA-H
XLogP-5.15
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 5-5.15
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

dialuminum;tris(2-ethylpropanedioate)
CID 157429593
lithium;sodium;2-(3-ethylhexan-2-yl)propanedioate
CID 139411414
magnesium 2-ethylpropanedioate
CID 22261989
2-methylbutanoate
CID 91073357
tris(2-ethylbutanoate);niobium(3+)
CID 173096666
lithium 2-ethylbutanoate
CID 23681528
dipotassium;2,3-diethylbutanedioate
CID 88780134
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
magnesium bis(2-methylbutanoate)
CID 88739715
cobalt(2+);bis((2R)-2-methylbutanoate)
CID 90199434
bis(2-methylbutanoate);niobium(2+)
CID 18939928
2-chlorobutanoate
CID 22062893

Frequently Asked Questions

What is the IUPAC name of dialuminum;tris(2-pentan-3-ylpropanedioate)?
The IUPAC name of dialuminum;tris(2-pentan-3-ylpropanedioate) (CID 161109779) is dialuminum;tris(2-pentan-3-ylpropanedioate).
What is the SMILES notation for dialuminum;tris(2-pentan-3-ylpropanedioate)?
The canonical SMILES for dialuminum;tris(2-pentan-3-ylpropanedioate) is CCC(CC)C(C(=O)[O-])C(=O)[O-].CCC(CC)C(C(=O)[O-])C(=O)[O-].CCC(CC)C(C(=O)[O-])C(=O)[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris(2-pentan-3-ylpropanedioate)?
The InChIKey is UJNQKSBPKOFKQX-UHFFFAOYSA-H. The full InChI is InChI=1S/3C8H14O4.2Al/c3*1-3-5(4-2)6(7(9)10)8(11)12;;/h3*5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12);;/q;;;2*+3/p-6.
What are the key properties of dialuminum;tris(2-pentan-3-ylpropanedioate)?
dialuminum;tris(2-pentan-3-ylpropanedioate) has a molecular weight of 570.50 g/mol, XLogP of -5.15, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris(2-pentan-3-ylpropanedioate) is sourced from PubChem (CID 161109779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).