calcium;2-oxopropanoate;trihydrate

C3H9CaO6+ — CID 18324280

IUPACcalcium;2-oxopropanoate;trihydrate
SMILESCC(=O)C(=O)[O-].O.O.O.[Ca+2]
InChIInChI=1S/C3H4O3.Ca.3H2O/c1-2(4)3(5)6;;;;/h1H3,(H,5,6);;3*1H2/q;+2;;;/p-1
InChIKeyIQPYYBOKRXPHOK-UHFFFAOYSA-M
MW181.18 g/mol
LogP-4.53
Rot. Bonds1

About calcium;2-oxopropanoate;trihydrate

calcium;2-oxopropanoate;trihydrate (PubChem CID 18324280) has the molecular formula C3H9CaO6+ and a molecular weight of 181.18 g/mol. Its IUPAC name is calcium;2-oxopropanoate;trihydrate.

Molecular Properties

Compound Namecalcium;2-oxopropanoate;trihydrate
PubChem CID18324280
Molecular FormulaC3H9CaO6+
Molecular Weight181.18 g/mol
Exact Mass181.00
IUPAC Namecalcium;2-oxopropanoate;trihydrate
SMILESCC(=O)C(=O)[O-].O.O.O.[Ca+2]
InChIInChI=1S/C3H4O3.Ca.3H2O/c1-2(4)3(5)6;;;;/h1H3,(H,5,6);;3*1H2/q;+2;;;/p-1
InChIKeyIQPYYBOKRXPHOK-UHFFFAOYSA-M
XLogP-4.53
TPSA151.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 5-4.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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yttrium(3+);triacetate;hydrate
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vanadium;triacetate;hydrate
CID 102418603
strontium;acetate;hexahydrate
CID 19795582
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uranium;hexaacetate;hydrate
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Frequently Asked Questions

What is the IUPAC name of calcium;2-oxopropanoate;trihydrate?
The IUPAC name of calcium;2-oxopropanoate;trihydrate (CID 18324280) is calcium;2-oxopropanoate;trihydrate.
What is the SMILES notation for calcium;2-oxopropanoate;trihydrate?
The canonical SMILES for calcium;2-oxopropanoate;trihydrate is CC(=O)C(=O)[O-].O.O.O.[Ca+2].
What is the InChIKey of calcium;2-oxopropanoate;trihydrate?
The InChIKey is IQPYYBOKRXPHOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4O3.Ca.3H2O/c1-2(4)3(5)6;;;;/h1H3,(H,5,6);;3*1H2/q;+2;;;/p-1.
What are the key properties of calcium;2-oxopropanoate;trihydrate?
calcium;2-oxopropanoate;trihydrate has a molecular weight of 181.18 g/mol, XLogP of -4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-oxopropanoate;trihydrate is sourced from PubChem (CID 18324280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).