calcium;propanoic acid;carbonate

C4H6CaO5 — CID 161125917

IUPACcalcium;propanoic acid;carbonate
SMILESCCC(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C3H6O2.CH2O3.Ca/c1-2-3(4)5;2-1(3)4;/h2H2,1H3,(H,4,5);(H2,2,3,4);/q;;+2/p-2
InChIKeyULOAGAUADAJXJR-UHFFFAOYSA-L
MW174.16 g/mol
LogP-2.35
Rot. Bonds1

About calcium;propanoic acid;carbonate

calcium;propanoic acid;carbonate (PubChem CID 161125917) has the molecular formula C4H6CaO5 and a molecular weight of 174.16 g/mol. Its IUPAC name is calcium;propanoic acid;carbonate.

Molecular Properties

Compound Namecalcium;propanoic acid;carbonate
PubChem CID161125917
Molecular FormulaC4H6CaO5
Molecular Weight174.16 g/mol
Exact Mass173.98
IUPAC Namecalcium;propanoic acid;carbonate
SMILESCCC(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C3H6O2.CH2O3.Ca/c1-2-3(4)5;2-1(3)4;/h2H2,1H3,(H,4,5);(H2,2,3,4);/q;;+2/p-2
InChIKeyULOAGAUADAJXJR-UHFFFAOYSA-L
XLogP-2.35
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-2.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of calcium;propanoic acid;carbonate?
The IUPAC name of calcium;propanoic acid;carbonate (CID 161125917) is calcium;propanoic acid;carbonate.
What is the SMILES notation for calcium;propanoic acid;carbonate?
The canonical SMILES for calcium;propanoic acid;carbonate is CCC(=O)O.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;propanoic acid;carbonate?
The InChIKey is ULOAGAUADAJXJR-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O2.CH2O3.Ca/c1-2-3(4)5;2-1(3)4;/h2H2,1H3,(H,4,5);(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;propanoic acid;carbonate?
calcium;propanoic acid;carbonate has a molecular weight of 174.16 g/mol, XLogP of -2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;propanoic acid;carbonate is sourced from PubChem (CID 161125917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).