aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate

C19H33AlO7 — CID 173033967

IUPACaluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate
SMILESCC(=O)C(C(=O)[O-])C(C)(C)C.CC(=O)C(C(=O)[O-])C(C)(C)C.CC(C)[O-].[Al+3]
InChIInChI=1S/2C8H14O3.C3H7O.Al/c2*1-5(9)6(7(10)11)8(2,3)4;1-3(2)4;/h2*6H,1-4H3,(H,10,11);3H,1-2H3;/q;;-1;+3/p-2
InChIKeyDYEBSERCOGDTMR-UHFFFAOYSA-L
MW400.45 g/mol
LogP-0.65
Rot. Bonds4

About aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate

aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate (PubChem CID 173033967) has the molecular formula C19H33AlO7 and a molecular weight of 400.45 g/mol. Its IUPAC name is aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate.

Molecular Properties

Compound Namealuminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate
PubChem CID173033967
Molecular FormulaC19H33AlO7
Molecular Weight400.45 g/mol
Exact Mass400.20
IUPAC Namealuminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate
SMILESCC(=O)C(C(=O)[O-])C(C)(C)C.CC(=O)C(C(=O)[O-])C(C)(C)C.CC(C)[O-].[Al+3]
InChIInChI=1S/2C8H14O3.C3H7O.Al/c2*1-5(9)6(7(10)11)8(2,3)4;1-3(2)4;/h2*6H,1-4H3,(H,10,11);3H,1-2H3;/q;;-1;+3/p-2
InChIKeyDYEBSERCOGDTMR-UHFFFAOYSA-L
XLogP-0.65
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
aluminum;tris(propan-2-olate);propan-2-one
CID 21261065
(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate
CID 71347352
diazanium;propan-2-olate;acetate
CID 141066617
sodium 2-methyl-3-oxobutanoate
CID 23705742
2,3,3-trimethylbutanoate
CID 18945621
carbanylium;methane;2-methyl-3-oxobutanoate
CID 157226748
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
dilithium bis(2-methylpropanoate)
CID 86626069
calcium bis(2-methylpropanoate)
CID 102602609
3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
CID 158377465

Frequently Asked Questions

What is the IUPAC name of aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate?
The IUPAC name of aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate (CID 173033967) is aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate.
What is the SMILES notation for aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate?
The canonical SMILES for aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate is CC(=O)C(C(=O)[O-])C(C)(C)C.CC(=O)C(C(=O)[O-])C(C)(C)C.CC(C)[O-].[Al+3].
What is the InChIKey of aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate?
The InChIKey is DYEBSERCOGDTMR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H14O3.C3H7O.Al/c2*1-5(9)6(7(10)11)8(2,3)4;1-3(2)4;/h2*6H,1-4H3,(H,10,11);3H,1-2H3;/q;;-1;+3/p-2.
What are the key properties of aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate?
aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate has a molecular weight of 400.45 g/mol, XLogP of -0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;bis(2-acetyl-3,3-dimethylbutanoate);propan-2-olate is sourced from PubChem (CID 173033967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).