calcium;acetyl 2-oxopropanoate;alumane;hydride

C5H11AlCaO4 — CID 174860382

IUPACcalcium;acetyl 2-oxopropanoate;alumane;hydride
SMILESCC(=O)OC(=O)C(C)=O.[AlH3].[Ca+2].[H-].[H-]
InChIInChI=1S/C5H6O4.Al.Ca.5H/c1-3(6)5(8)9-4(2)7;;;;;;;/h1-2H3;;;;;;;/q;;+2;;;;2*-1
InChIKeyICDWVTPOVMKUTG-UHFFFAOYSA-N
MW202.20 g/mol
LogP-1.67
Rot. Bonds1

About calcium;acetyl 2-oxopropanoate;alumane;hydride

calcium;acetyl 2-oxopropanoate;alumane;hydride (PubChem CID 174860382) has the molecular formula C5H11AlCaO4 and a molecular weight of 202.20 g/mol. Its IUPAC name is calcium;acetyl 2-oxopropanoate;alumane;hydride.

Molecular Properties

Compound Namecalcium;acetyl 2-oxopropanoate;alumane;hydride
PubChem CID174860382
Molecular FormulaC5H11AlCaO4
Molecular Weight202.20 g/mol
Exact Mass202.01
IUPAC Namecalcium;acetyl 2-oxopropanoate;alumane;hydride
SMILESCC(=O)OC(=O)C(C)=O.[AlH3].[Ca+2].[H-].[H-]
InChIInChI=1S/C5H6O4.Al.Ca.5H/c1-3(6)5(8)9-4(2)7;;;;;;;/h1-2H3;;;;;;;/q;;+2;;;;2*-1
InChIKeyICDWVTPOVMKUTG-UHFFFAOYSA-N
XLogP-1.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 5-1.67
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

acetyl 2-oxopropanoate;nickel
CID 160677893
acetyl 2-oxopropanoate;platinum(2+)
CID 159497532
acetyl 2-oxopropanoate;chromium
CID 160975167
alumane;diacetyl oxalate
CID 173325871
acetyl 2-oxopropanoate;trichloroalumane
CID 174672999
dicalcium;acetyl acetate;hydride
CID 174404063
sodium;acetyl 2-methylprop-2-enoate;hydride
CID 174757857
acetyl 2,3,4,5,6-pentaoxoheptanoate
CID 134388279
dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228

Frequently Asked Questions

What is the IUPAC name of calcium;acetyl 2-oxopropanoate;alumane;hydride?
The IUPAC name of calcium;acetyl 2-oxopropanoate;alumane;hydride (CID 174860382) is calcium;acetyl 2-oxopropanoate;alumane;hydride.
What is the SMILES notation for calcium;acetyl 2-oxopropanoate;alumane;hydride?
The canonical SMILES for calcium;acetyl 2-oxopropanoate;alumane;hydride is CC(=O)OC(=O)C(C)=O.[AlH3].[Ca+2].[H-].[H-].
What is the InChIKey of calcium;acetyl 2-oxopropanoate;alumane;hydride?
The InChIKey is ICDWVTPOVMKUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.Al.Ca.5H/c1-3(6)5(8)9-4(2)7;;;;;;;/h1-2H3;;;;;;;/q;;+2;;;;2*-1.
What are the key properties of calcium;acetyl 2-oxopropanoate;alumane;hydride?
calcium;acetyl 2-oxopropanoate;alumane;hydride has a molecular weight of 202.20 g/mol, XLogP of -1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;acetyl 2-oxopropanoate;alumane;hydride is sourced from PubChem (CID 174860382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).