aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)

C14H27AlO5 — CID 173091760

IUPACaluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].CCC(CC)(C(C)=O)C(=O)[O-].[Al+3]
InChIInChI=1S/C8H14O3.2C3H7O.Al/c1-4-8(5-2,6(3)9)7(10)11;2*1-3(2)4;/h4-5H2,1-3H3,(H,10,11);2*3H,1-2H3;/q;2*-1;+3/p-1
InChIKeyHPZAXZREJBBVJE-UHFFFAOYSA-M
MW302.35 g/mol
LogP-0.74
Rot. Bonds4

About aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)

aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate) (PubChem CID 173091760) has the molecular formula C14H27AlO5 and a molecular weight of 302.35 g/mol. Its IUPAC name is aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate).

Molecular Properties

Compound Namealuminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)
PubChem CID173091760
Molecular FormulaC14H27AlO5
Molecular Weight302.35 g/mol
Exact Mass302.17
IUPAC Namealuminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].CCC(CC)(C(C)=O)C(=O)[O-].[Al+3]
InChIInChI=1S/C8H14O3.2C3H7O.Al/c1-4-8(5-2,6(3)9)7(10)11;2*1-3(2)4;/h4-5H2,1-3H3,(H,10,11);2*3H,1-2H3;/q;2*-1;+3/p-1
InChIKeyHPZAXZREJBBVJE-UHFFFAOYSA-M
XLogP-0.74
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tris(2,2-diethylpropanedioate);iron(6+)
CID 158005810
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CID 21261065
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CID 159438635
3,3,5-triethylheptane-2,4-dione
CID 141275596
diazanium;propan-2-olate;acetate
CID 141066617
potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
CID 23672133
tetrakis(2-ethyl-3-oxo-2-silylbutanoate);titanium(4+)
CID 173199142
3,3-diethylheptane-2,4-dione
CID 174496299
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
CID 22382793
dialuminum;ethanolate;triacetate
CID 173401507
aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate
CID 173033967

Frequently Asked Questions

What is the IUPAC name of aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)?
The IUPAC name of aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate) (CID 173091760) is aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate).
What is the SMILES notation for aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)?
The canonical SMILES for aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate) is CC(C)[O-].CC(C)[O-].CCC(CC)(C(C)=O)C(=O)[O-].[Al+3].
What is the InChIKey of aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)?
The InChIKey is HPZAXZREJBBVJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O3.2C3H7O.Al/c1-4-8(5-2,6(3)9)7(10)11;2*1-3(2)4;/h4-5H2,1-3H3,(H,10,11);2*3H,1-2H3;/q;2*-1;+3/p-1.
What are the key properties of aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)?
aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate) has a molecular weight of 302.35 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate) is sourced from PubChem (CID 173091760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).