calcium;propanoate;trihydrate

C6H16CaO7 — CID 158992418

IUPACcalcium;propanoate;trihydrate
SMILESCCC(=O)[O-].CCC(=O)[O-].O.O.O.[Ca+2]
InChIInChI=1S/2C3H6O2.Ca.3H2O/c2*1-2-3(4)5;;;;/h2*2H2,1H3,(H,4,5);;3*1H2/q;;+2;;;/p-2
InChIKeyJQICRGXSQFDEKJ-UHFFFAOYSA-L
MW240.26 g/mol
LogP-4.56
Rot. Bonds2

About calcium;propanoate;trihydrate

calcium;propanoate;trihydrate (PubChem CID 158992418) has the molecular formula C6H16CaO7 and a molecular weight of 240.26 g/mol. Its IUPAC name is calcium;propanoate;trihydrate.

Molecular Properties

Compound Namecalcium;propanoate;trihydrate
PubChem CID158992418
Molecular FormulaC6H16CaO7
Molecular Weight240.26 g/mol
Exact Mass240.05
IUPAC Namecalcium;propanoate;trihydrate
SMILESCCC(=O)[O-].CCC(=O)[O-].O.O.O.[Ca+2]
InChIInChI=1S/2C3H6O2.Ca.3H2O/c2*1-2-3(4)5;;;;/h2*2H2,1H3,(H,4,5);;3*1H2/q;;+2;;;/p-2
InChIKeyJQICRGXSQFDEKJ-UHFFFAOYSA-L
XLogP-4.56
TPSA174.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-4.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of calcium;propanoate;trihydrate?
The IUPAC name of calcium;propanoate;trihydrate (CID 158992418) is calcium;propanoate;trihydrate.
What is the SMILES notation for calcium;propanoate;trihydrate?
The canonical SMILES for calcium;propanoate;trihydrate is CCC(=O)[O-].CCC(=O)[O-].O.O.O.[Ca+2].
What is the InChIKey of calcium;propanoate;trihydrate?
The InChIKey is JQICRGXSQFDEKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H6O2.Ca.3H2O/c2*1-2-3(4)5;;;;/h2*2H2,1H3,(H,4,5);;3*1H2/q;;+2;;;/p-2.
What are the key properties of calcium;propanoate;trihydrate?
calcium;propanoate;trihydrate has a molecular weight of 240.26 g/mol, XLogP of -4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;propanoate;trihydrate is sourced from PubChem (CID 158992418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).