aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)

C36H63AlO15 — CID 22102125

IUPACaluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)
SMILESCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.[Al+3]
InChIInChI=1S/3C12H22O5.Al/c3*1-6-12(11(14)15,17-9(4)5)10(13)7-16-8(2)3;/h3*8-9H,6-7H2,1-5H3,(H,14,15);/q;;;+3/p-3
InChIKeyXXLRCPXYAINPTI-UHFFFAOYSA-K
MW762.87 g/mol
LogP0.53
Rot. Bonds24

About aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)

aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate) (PubChem CID 22102125) has the molecular formula C36H63AlO15 and a molecular weight of 762.87 g/mol. Its IUPAC name is aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate).

Molecular Properties

Compound Namealuminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)
PubChem CID22102125
Molecular FormulaC36H63AlO15
Molecular Weight762.87 g/mol
Exact Mass762.40
IUPAC Namealuminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)
SMILESCCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.[Al+3]
InChIInChI=1S/3C12H22O5.Al/c3*1-6-12(11(14)15,17-9(4)5)10(13)7-16-8(2)3;/h3*8-9H,6-7H2,1-5H3,(H,14,15);/q;;;+3/p-3
InChIKeyXXLRCPXYAINPTI-UHFFFAOYSA-K
XLogP0.53
TPSA226.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

Aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)hexanoate)
CID 22102091
Aluminum tris(2-methyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)
CID 22102106
Aluminum tris(2,4-dibutoxy-2-methyl-3-oxobutanoate)
CID 22102111
Aluminum tris(2,4-dibutoxy-2-ethyl-3-oxobutanoate)
CID 22102115
Titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate)
CID 22102127
Aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)
CID 22102129
Tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate
CID 57444578
Diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate
CID 59861718
Dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate
CID 139989377
Bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate
CID 141207224
Bis[(4-butoxy-2,2-diethyl-3-oxobutanoyl)oxy]alumanyl 4-butoxy-2,2-diethyl-3-oxobutanoate
CID 141229285
Diethyl 2-ethyl-3-oxobutanedioate;diethyl oxalate;ethyl butanoate
CID 159983761

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)?
The IUPAC name of aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate) (CID 22102125) is aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate).
What is the SMILES notation for aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)?
The canonical SMILES for aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate) is CCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.CCC(OC(C)C)(C(=O)[O-])C(=O)COC(C)C.[Al+3].
What is the InChIKey of aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)?
The InChIKey is XXLRCPXYAINPTI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H22O5.Al/c3*1-6-12(11(14)15,17-9(4)5)10(13)7-16-8(2)3;/h3*8-9H,6-7H2,1-5H3,(H,14,15);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)?
aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate) has a molecular weight of 762.87 g/mol, XLogP of 0.53, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate) is sourced from PubChem (CID 22102125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).