aluminum tris(2-benzoylbutanoate)

C33H33AlO9 — CID 157191981

IUPACaluminum tris(2-benzoylbutanoate)
SMILESCCC(C(=O)[O-])C(=O)c1ccccc1.CCC(C(=O)[O-])C(=O)c1ccccc1.CCC(C(=O)[O-])C(=O)c1ccccc1.[Al+3]
InChIInChI=1S/3C11H12O3.Al/c3*1-2-9(11(13)14)10(12)8-6-4-3-5-7-8;/h3*3-7,9H,2H2,1H3,(H,13,14);/q;;;+3/p-3
InChIKeyAPUOBGBSIYLTKA-UHFFFAOYSA-K
MW600.60 g/mol
LogP1.56
Rot. Bonds12

About aluminum tris(2-benzoylbutanoate)

aluminum tris(2-benzoylbutanoate) (PubChem CID 157191981) has the molecular formula C33H33AlO9 and a molecular weight of 600.60 g/mol. Its IUPAC name is aluminum tris(2-benzoylbutanoate).

Molecular Properties

Compound Namealuminum tris(2-benzoylbutanoate)
PubChem CID157191981
Molecular FormulaC33H33AlO9
Molecular Weight600.60 g/mol
Exact Mass600.19
IUPAC Namealuminum tris(2-benzoylbutanoate)
SMILESCCC(C(=O)[O-])C(=O)c1ccccc1.CCC(C(=O)[O-])C(=O)c1ccccc1.CCC(C(=O)[O-])C(=O)c1ccccc1.[Al+3]
InChIInChI=1S/3C11H12O3.Al/c3*1-2-9(11(13)14)10(12)8-6-4-3-5-7-8;/h3*3-7,9H,2H2,1H3,(H,13,14);/q;;;+3/p-3
InChIKeyAPUOBGBSIYLTKA-UHFFFAOYSA-K
XLogP1.56
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-benzoylbutanoate
CID 67926417
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)
CID 19099053
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
azanium;ethanol;benzoate
CID 158099559
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
2-(pyridine-4-carbonyl)butanoic acid
CID 53419303
2,3-dichloro-1-phenylpentan-1-one
CID 140666488
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
2-(benzhydrylideneamino)butanoate
CID 23167400

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-benzoylbutanoate)?
The IUPAC name of aluminum tris(2-benzoylbutanoate) (CID 157191981) is aluminum tris(2-benzoylbutanoate).
What is the SMILES notation for aluminum tris(2-benzoylbutanoate)?
The canonical SMILES for aluminum tris(2-benzoylbutanoate) is CCC(C(=O)[O-])C(=O)c1ccccc1.CCC(C(=O)[O-])C(=O)c1ccccc1.CCC(C(=O)[O-])C(=O)c1ccccc1.[Al+3].
What is the InChIKey of aluminum tris(2-benzoylbutanoate)?
The InChIKey is APUOBGBSIYLTKA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H12O3.Al/c3*1-2-9(11(13)14)10(12)8-6-4-3-5-7-8;/h3*3-7,9H,2H2,1H3,(H,13,14);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-benzoylbutanoate)?
aluminum tris(2-benzoylbutanoate) has a molecular weight of 600.60 g/mol, XLogP of 1.56, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-benzoylbutanoate) is sourced from PubChem (CID 157191981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).