alumane;diacetyl oxalate

C6H18Al4O6 — CID 173325871

IUPACalumane;diacetyl oxalate
SMILESCC(=O)OC(=O)C(=O)OC(C)=O.[AlH3].[AlH3].[AlH3].[AlH3]
InChIInChI=1S/C6H6O6.4Al.12H/c1-3(7)11-5(9)6(10)12-4(2)8;;;;;;;;;;;;;;;;/h1-2H3;;;;;;;;;;;;;;;;
InChIKeyOBPXBGMNHNAXLD-UHFFFAOYSA-N
MW294.13 g/mol
LogP-5.57
Rot. Bonds

About alumane;diacetyl oxalate

alumane;diacetyl oxalate (PubChem CID 173325871) has the molecular formula C6H18Al4O6 and a molecular weight of 294.13 g/mol. Its IUPAC name is alumane;diacetyl oxalate.

Molecular Properties

Compound Namealumane;diacetyl oxalate
PubChem CID173325871
Molecular FormulaC6H18Al4O6
Molecular Weight294.13 g/mol
Exact Mass294.04
IUPAC Namealumane;diacetyl oxalate
SMILESCC(=O)OC(=O)C(=O)OC(C)=O.[AlH3].[AlH3].[AlH3].[AlH3]
InChIInChI=1S/C6H6O6.4Al.12H/c1-3(7)11-5(9)6(10)12-4(2)8;;;;;;;;;;;;;;;;/h1-2H3;;;;;;;;;;;;;;;;
InChIKeyOBPXBGMNHNAXLD-UHFFFAOYSA-N
XLogP-5.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 5-5.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

calcium;acetyl 2-oxopropanoate;alumane;hydride
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acetyl 2-oxopropanoate;chromium
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acetyl acetate;hydrochloride
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acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
acetyl 3-methyl-2-oxobutanoate
CID 154209478
acetyl acetate;carbanide;gold
CID 87857087
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;zinc;dihydrate
CID 174593639
aluminum;acetyl acetate;trichloride
CID 86584360

Frequently Asked Questions

What is the IUPAC name of alumane;diacetyl oxalate?
The IUPAC name of alumane;diacetyl oxalate (CID 173325871) is alumane;diacetyl oxalate.
What is the SMILES notation for alumane;diacetyl oxalate?
The canonical SMILES for alumane;diacetyl oxalate is CC(=O)OC(=O)C(=O)OC(C)=O.[AlH3].[AlH3].[AlH3].[AlH3].
What is the InChIKey of alumane;diacetyl oxalate?
The InChIKey is OBPXBGMNHNAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6.4Al.12H/c1-3(7)11-5(9)6(10)12-4(2)8;;;;;;;;;;;;;;;;/h1-2H3;;;;;;;;;;;;;;;;.
What are the key properties of alumane;diacetyl oxalate?
alumane;diacetyl oxalate has a molecular weight of 294.13 g/mol, XLogP of -5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;diacetyl oxalate is sourced from PubChem (CID 173325871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).