Tris(ethylacetoacetato)aluminium

C18H30AlO9 — CID 6333145

IUPAC—
SMILESCCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.[Al]
InChIInChI=1S/3C6H10O3.Al/c3*1-3-9-6(8)4-5(2)7;/h3*3-4H2,1-2H3;
InChIKeyYYCUXGOUOHYLMU-UHFFFAOYSA-N
MW417.41 g/mol
LogP1.21
Rot. Bonds9

About Tris(ethylacetoacetato)aluminium

Tris(ethylacetoacetato)aluminium (PubChem CID 6333145) has the molecular formula C18H30AlO9 and a molecular weight of 417.41 g/mol.

Molecular Properties

Compound NameTris(ethylacetoacetato)aluminium
PubChem CID6333145
Molecular FormulaC18H30AlO9
Molecular Weight417.41 g/mol
Exact Mass417.17
IUPAC Name—
SMILESCCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.[Al]
InChIInChI=1S/3C6H10O3.Al/c3*1-3-9-6(8)4-5(2)7;/h3*3-4H2,1-2H3;
InChIKeyYYCUXGOUOHYLMU-UHFFFAOYSA-N
XLogP1.21
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
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ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
benzene;ethyl 3-oxobutanoate
CID 142838221
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
dioxotitanium;bis(ethyl 3-oxobutanoate);propane
CID 22178912
CID 87233794
CID 87233794
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 3-oxobutanoate;nitrous acid
CID 174806724

Frequently Asked Questions

What is the IUPAC name of Tris(ethylacetoacetato)aluminium?
The IUPAC name of Tris(ethylacetoacetato)aluminium (CID 6333145) is not available.
What is the SMILES notation for Tris(ethylacetoacetato)aluminium?
The canonical SMILES for Tris(ethylacetoacetato)aluminium is CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.[Al].
What is the InChIKey of Tris(ethylacetoacetato)aluminium?
The InChIKey is YYCUXGOUOHYLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H10O3.Al/c3*1-3-9-6(8)4-5(2)7;/h3*3-4H2,1-2H3;.
What are the key properties of Tris(ethylacetoacetato)aluminium?
Tris(ethylacetoacetato)aluminium has a molecular weight of 417.41 g/mol, XLogP of 1.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tris(ethylacetoacetato)aluminium is sourced from PubChem (CID 6333145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).