dicalcium;acetyl acetate;hydride

C4H10Ca2O3 — CID 174404063

IUPACdicalcium;acetyl acetate;hydride
SMILESCC(=O)OC(C)=O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C4H6O3.2Ca.4H/c1-3(5)7-4(2)6;;;;;;/h1-2H3;;;;;;/q;2*+2;4*-1
InChIKeyGQTQKEFGJZVXOM-UHFFFAOYSA-N
MW186.28 g/mol
LogP-0.22
Rot. Bonds

About dicalcium;acetyl acetate;hydride

dicalcium;acetyl acetate;hydride (PubChem CID 174404063) has the molecular formula C4H10Ca2O3 and a molecular weight of 186.28 g/mol. Its IUPAC name is dicalcium;acetyl acetate;hydride.

Molecular Properties

Compound Namedicalcium;acetyl acetate;hydride
PubChem CID174404063
Molecular FormulaC4H10Ca2O3
Molecular Weight186.28 g/mol
Exact Mass185.99
IUPAC Namedicalcium;acetyl acetate;hydride
SMILESCC(=O)OC(C)=O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C4H6O3.2Ca.4H/c1-3(5)7-4(2)6;;;;;;/h1-2H3;;;;;;/q;2*+2;4*-1
InChIKeyGQTQKEFGJZVXOM-UHFFFAOYSA-N
XLogP-0.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 86584360
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CID 158376836
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CID 161071038

Frequently Asked Questions

What is the IUPAC name of dicalcium;acetyl acetate;hydride?
The IUPAC name of dicalcium;acetyl acetate;hydride (CID 174404063) is dicalcium;acetyl acetate;hydride.
What is the SMILES notation for dicalcium;acetyl acetate;hydride?
The canonical SMILES for dicalcium;acetyl acetate;hydride is CC(=O)OC(C)=O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;acetyl acetate;hydride?
The InChIKey is GQTQKEFGJZVXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.2Ca.4H/c1-3(5)7-4(2)6;;;;;;/h1-2H3;;;;;;/q;2*+2;4*-1.
What are the key properties of dicalcium;acetyl acetate;hydride?
dicalcium;acetyl acetate;hydride has a molecular weight of 186.28 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;acetyl acetate;hydride is sourced from PubChem (CID 174404063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).