aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane

C24H41AlO10 — CID 175425812

IUPACaluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/3C6H10O3.C6H14O.Al/c3*1-2-3-5(7)4-6(8)9;1-5(2)7-6(3)4;/h3*2-4H2,1H3,(H,8,9);5-6H,1-4H3;/q;;;;+3/p-3
InChIKeyAZABQBXQUWDWQC-UHFFFAOYSA-K
MW516.56 g/mol
LogP-0.07
Rot. Bonds14

About aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane

aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane (PubChem CID 175425812) has the molecular formula C24H41AlO10 and a molecular weight of 516.56 g/mol. Its IUPAC name is aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane.

Molecular Properties

Compound Namealuminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
PubChem CID175425812
Molecular FormulaC24H41AlO10
Molecular Weight516.56 g/mol
Exact Mass516.25
IUPAC Namealuminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/3C6H10O3.C6H14O.Al/c3*1-2-3-5(7)4-6(8)9;1-5(2)7-6(3)4;/h3*2-4H2,1H3,(H,8,9);5-6H,1-4H3;/q;;;;+3/p-3
InChIKeyAZABQBXQUWDWQC-UHFFFAOYSA-K
XLogP-0.07
TPSA180.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 159896496
tris(3-oxohexanoate);ruthenium(3+)
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bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
CID 88509889
bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
CID 87233903
bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)
CID 173122638
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261
bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
CID 175760941
aluminum;3-oxodocosanoate;bis(propan-2-olate)
CID 175492518
butoxyaluminum(2+);bis(3-oxohexanoate)
CID 87233921
bis(2-methylpropoxyaluminum(2+));tetrakis(3-oxohexanoate);bis(3-oxopentanoate);bis(3-oxopentanoic acid);propan-2-yloxyaluminum(2+)
CID 159901884
aluminum;7,7-dimethyloctanoate;3-oxohexanoate;propan-2-olate
CID 138397376

Frequently Asked Questions

What is the IUPAC name of aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane?
The IUPAC name of aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane (CID 175425812) is aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane.
What is the SMILES notation for aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane?
The canonical SMILES for aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane is CC(C)OC(C)C.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Al+3].
What is the InChIKey of aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane?
The InChIKey is AZABQBXQUWDWQC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H10O3.C6H14O.Al/c3*1-2-3-5(7)4-6(8)9;1-5(2)7-6(3)4;/h3*2-4H2,1H3,(H,8,9);5-6H,1-4H3;/q;;;;+3/p-3.
What are the key properties of aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane?
aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane has a molecular weight of 516.56 g/mol, XLogP of -0.07, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane is sourced from PubChem (CID 175425812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).