aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)

C11H21AlO5 — CID 173021561

IUPACaluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)
SMILESCC(=O)C(C)C(=O)[O-].CCC[O-].CCC[O-].[Al+3]
InChIInChI=1S/C5H8O3.2C3H7O.Al/c1-3(4(2)6)5(7)8;2*1-2-3-4;/h3H,1-2H3,(H,7,8);2*2-3H2,1H3;/q;2*-1;+3/p-1
InChIKeyOLVJUKAZZSOEJS-UHFFFAOYSA-M
MW260.27 g/mol
LogP-1.91
Rot. Bonds4

About aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)

aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate) (PubChem CID 173021561) has the molecular formula C11H21AlO5 and a molecular weight of 260.27 g/mol. Its IUPAC name is aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate).

Molecular Properties

Compound Namealuminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)
PubChem CID173021561
Molecular FormulaC11H21AlO5
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Namealuminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)
SMILESCC(=O)C(C)C(=O)[O-].CCC[O-].CCC[O-].[Al+3]
InChIInChI=1S/C5H8O3.2C3H7O.Al/c1-3(4(2)6)5(7)8;2*1-2-3-4;/h3H,1-2H3,(H,7,8);2*2-3H2,1H3;/q;2*-1;+3/p-1
InChIKeyOLVJUKAZZSOEJS-UHFFFAOYSA-M
XLogP-1.91
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-1.91
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

dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
CID 22382793
sodium 2-methyl-3-oxobutanoate
CID 23705742
carbanylium;methane;2-methyl-3-oxobutanoate
CID 157226748
dilithium;2-methylpropanedioate
CID 87066943
disilver;2-methylpropanedioate
CID 121393244
potassium 3-ethoxy-2-methyl-3-oxopropanoate
CID 23679020
dialuminum;ethanolate;triacetate
CID 173401507
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
3-hydroxy-2-methyl-3-oxopropanoate
CID 5461058
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
tris(butan-1-olate);tin(4+);acetate
CID 170841293

Frequently Asked Questions

What is the IUPAC name of aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)?
The IUPAC name of aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate) (CID 173021561) is aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate).
What is the SMILES notation for aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)?
The canonical SMILES for aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate) is CC(=O)C(C)C(=O)[O-].CCC[O-].CCC[O-].[Al+3].
What is the InChIKey of aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)?
The InChIKey is OLVJUKAZZSOEJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O3.2C3H7O.Al/c1-3(4(2)6)5(7)8;2*1-2-3-4;/h3H,1-2H3,(H,7,8);2*2-3H2,1H3;/q;2*-1;+3/p-1.
What are the key properties of aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)?
aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate) has a molecular weight of 260.27 g/mol, XLogP of -1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate) is sourced from PubChem (CID 173021561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).