acetyl 2-oxopropanoate;trichloroalumane

C5H6AlCl3O4 — CID 174672999

IUPACacetyl 2-oxopropanoate;trichloroalumane
SMILESCC(=O)OC(=O)C(C)=O.Cl[Al](Cl)Cl
InChIInChI=1S/C5H6O4.Al.3ClH/c1-3(6)5(8)9-4(2)7;;;;/h1-2H3;;3*1H/q;+3;;;/p-3
InChIKeyTXAYYLAZKVOXRZ-UHFFFAOYSA-K
MW263.44 g/mol
LogP1.35
Rot. Bonds1

About acetyl 2-oxopropanoate;trichloroalumane

acetyl 2-oxopropanoate;trichloroalumane (PubChem CID 174672999) has the molecular formula C5H6AlCl3O4 and a molecular weight of 263.44 g/mol. Its IUPAC name is acetyl 2-oxopropanoate;trichloroalumane.

Molecular Properties

Compound Nameacetyl 2-oxopropanoate;trichloroalumane
PubChem CID174672999
Molecular FormulaC5H6AlCl3O4
Molecular Weight263.44 g/mol
Exact Mass261.91
IUPAC Nameacetyl 2-oxopropanoate;trichloroalumane
SMILESCC(=O)OC(=O)C(C)=O.Cl[Al](Cl)Cl
InChIInChI=1S/C5H6O4.Al.3ClH/c1-3(6)5(8)9-4(2)7;;;;/h1-2H3;;3*1H/q;+3;;;/p-3
InChIKeyTXAYYLAZKVOXRZ-UHFFFAOYSA-K
XLogP1.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.44
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 160677893
acetyl 2-oxopropanoate;platinum(2+)
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acetyl 2-oxopropanoate;chromium
CID 160975167
calcium;acetyl 2-oxopropanoate;alumane;hydride
CID 174860382
alumane;diacetyl oxalate
CID 173325871
acetyl 3-methyl-2-oxobutanoate
CID 154209478
acetyl 2,3,4,5,6-pentaoxoheptanoate
CID 134388279
acetyl chloride;bis(trichloroalumane)
CID 11121501
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
acetyl acetate;carbanide;gold
CID 87857087

Frequently Asked Questions

What is the IUPAC name of acetyl 2-oxopropanoate;trichloroalumane?
The IUPAC name of acetyl 2-oxopropanoate;trichloroalumane (CID 174672999) is acetyl 2-oxopropanoate;trichloroalumane.
What is the SMILES notation for acetyl 2-oxopropanoate;trichloroalumane?
The canonical SMILES for acetyl 2-oxopropanoate;trichloroalumane is CC(=O)OC(=O)C(C)=O.Cl[Al](Cl)Cl.
What is the InChIKey of acetyl 2-oxopropanoate;trichloroalumane?
The InChIKey is TXAYYLAZKVOXRZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H6O4.Al.3ClH/c1-3(6)5(8)9-4(2)7;;;;/h1-2H3;;3*1H/q;+3;;;/p-3.
What are the key properties of acetyl 2-oxopropanoate;trichloroalumane?
acetyl 2-oxopropanoate;trichloroalumane has a molecular weight of 263.44 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-oxopropanoate;trichloroalumane is sourced from PubChem (CID 174672999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).