calcium;3-oxobutanoic acid;carbonate

C5H6CaO6 — CID 175960465

IUPACcalcium;3-oxobutanoic acid;carbonate
SMILESCC(=O)CC(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C4H6O3.CH2O3.Ca/c1-3(5)2-4(6)7;2-1(3)4;/h2H2,1H3,(H,6,7);(H2,2,3,4);/q;;+2/p-2
InChIKeyMZHMIIHPVAORJF-UHFFFAOYSA-L
MW202.17 g/mol
LogP-2.78
Rot. Bonds2

About calcium;3-oxobutanoic acid;carbonate

calcium;3-oxobutanoic acid;carbonate (PubChem CID 175960465) has the molecular formula C5H6CaO6 and a molecular weight of 202.17 g/mol. Its IUPAC name is calcium;3-oxobutanoic acid;carbonate.

Molecular Properties

Compound Namecalcium;3-oxobutanoic acid;carbonate
PubChem CID175960465
Molecular FormulaC5H6CaO6
Molecular Weight202.17 g/mol
Exact Mass201.98
IUPAC Namecalcium;3-oxobutanoic acid;carbonate
SMILESCC(=O)CC(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C4H6O3.CH2O3.Ca/c1-3(5)2-4(6)7;2-1(3)4;/h2H2,1H3,(H,6,7);(H2,2,3,4);/q;;+2/p-2
InChIKeyMZHMIIHPVAORJF-UHFFFAOYSA-L
XLogP-2.78
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 5-2.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-oxobutanoic acid
CID 96
nickel;3-oxobutanoic acid
CID 54611990
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CID 175002834
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CID 87498102
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CID 161333798
chloroethane;3-oxobutanoic acid
CID 174461948
ethenol;3-oxobutanoic acid
CID 87303365
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
CID 160605037
calcium;propanoic acid;carbonate
CID 161125917

Frequently Asked Questions

What is the IUPAC name of calcium;3-oxobutanoic acid;carbonate?
The IUPAC name of calcium;3-oxobutanoic acid;carbonate (CID 175960465) is calcium;3-oxobutanoic acid;carbonate.
What is the SMILES notation for calcium;3-oxobutanoic acid;carbonate?
The canonical SMILES for calcium;3-oxobutanoic acid;carbonate is CC(=O)CC(=O)O.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;3-oxobutanoic acid;carbonate?
The InChIKey is MZHMIIHPVAORJF-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O3.CH2O3.Ca/c1-3(5)2-4(6)7;2-1(3)4;/h2H2,1H3,(H,6,7);(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;3-oxobutanoic acid;carbonate?
calcium;3-oxobutanoic acid;carbonate has a molecular weight of 202.17 g/mol, XLogP of -2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-oxobutanoic acid;carbonate is sourced from PubChem (CID 175960465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).