trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate

C23H50Al3O8+5 — CID 158865340

IUPACtrialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate
SMILESCCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCOC(C)=O.COC(C)=O.[Al+3].[Al+3].[Al+3]
InChIInChI=1S/C4H8O2.4C4H9O.C3H6O2.3Al/c1-3-6-4(2)5;4*1-2-3-4-5;1-3(4)5-2;;;/h3H2,1-2H3;4*2-4H2,1H3;1-2H3;;;/q;4*-1;;3*+3
InChIKeyJBDVGKRMXMDCOG-UHFFFAOYSA-N
MW535.59 g/mol
LogP0.19
Rot. Bonds9

About trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate

trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate (PubChem CID 158865340) has the molecular formula C23H50Al3O8+5 and a molecular weight of 535.59 g/mol. Its IUPAC name is trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate.

Molecular Properties

Compound Nametrialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate
PubChem CID158865340
Molecular FormulaC23H50Al3O8+5
Molecular Weight535.59 g/mol
Exact Mass535.29
IUPAC Nametrialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate
SMILESCCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCOC(C)=O.COC(C)=O.[Al+3].[Al+3].[Al+3]
InChIInChI=1S/C4H8O2.4C4H9O.C3H6O2.3Al/c1-3-6-4(2)5;4*1-2-3-4-5;1-3(4)5-2;;;/h3H2,1-2H3;4*2-4H2,1H3;1-2H3;;;/q;4*-1;;3*+3
InChIKeyJBDVGKRMXMDCOG-UHFFFAOYSA-N
XLogP0.19
TPSA144.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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ethyl acetate;pentakis(heptane)
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dodecane;ethyl acetate
CID 173033257
tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+)
CID 159374848
bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+)
CID 173454939
2-acetyloxyacetate;butan-1-olate;zirconium(2+)
CID 175825436
hexakis(dichloromethane);ethyl acetate;bis(hexane)
CID 173231857
ethanol;ethyl acetate;hexane;hydrate
CID 161182813
tetrakis(butan-1-olate);propan-2-one;zirconium(4+)
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Frequently Asked Questions

What is the IUPAC name of trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate?
The IUPAC name of trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate (CID 158865340) is trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate.
What is the SMILES notation for trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate?
The canonical SMILES for trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate is CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCOC(C)=O.COC(C)=O.[Al+3].[Al+3].[Al+3].
What is the InChIKey of trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate?
The InChIKey is JBDVGKRMXMDCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.4C4H9O.C3H6O2.3Al/c1-3-6-4(2)5;4*1-2-3-4-5;1-3(4)5-2;;;/h3H2,1-2H3;4*2-4H2,1H3;1-2H3;;;/q;4*-1;;3*+3.
What are the key properties of trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate?
trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate has a molecular weight of 535.59 g/mol, XLogP of 0.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trialuminum;tetrakis(butan-1-olate);ethyl acetate;methyl acetate is sourced from PubChem (CID 158865340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).