calcium;bis(2-hydroxypropanoate);pentahydrate

C6H20CaO11 — CID 12598284

IUPACcalcium;bis(2-hydroxypropanoate);pentahydrate
SMILESCC(O)C(=O)[O-].CC(O)C(=O)[O-].O.O.O.O.O.[Ca+2]
InChIInChI=1S/2C3H6O3.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2*2,4H,1H3,(H,5,6);;5*1H2/q;;+2;;;;;/p-2
InChIKeyHPVJXNNKHRNBOY-UHFFFAOYSA-L
MW308.29 g/mol
LogP-8.27
Rot. Bonds2

About calcium;bis(2-hydroxypropanoate);pentahydrate

calcium;bis(2-hydroxypropanoate);pentahydrate (PubChem CID 12598284) has the molecular formula C6H20CaO11 and a molecular weight of 308.29 g/mol. Its IUPAC name is calcium;bis(2-hydroxypropanoate);pentahydrate.

Molecular Properties

Compound Namecalcium;bis(2-hydroxypropanoate);pentahydrate
PubChem CID12598284
Molecular FormulaC6H20CaO11
Molecular Weight308.29 g/mol
Exact Mass308.06
IUPAC Namecalcium;bis(2-hydroxypropanoate);pentahydrate
SMILESCC(O)C(=O)[O-].CC(O)C(=O)[O-].O.O.O.O.O.[Ca+2]
InChIInChI=1S/2C3H6O3.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2*2,4H,1H3,(H,5,6);;5*1H2/q;;+2;;;;;/p-2
InChIKeyHPVJXNNKHRNBOY-UHFFFAOYSA-L
XLogP-8.27
TPSA278.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-8.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

calcium;2-hydroxypropanoate;trihydrate
CID 23621454
bis(2-hydroxypropanoate);manganese(2+);hydrate
CID 161275678
magnesium;bis(2-hydroxypropanoate);hexahydrate
CID 172783503
dicalcium;2-hydroxypropanoate;carbonate
CID 19973760
bis(2-hydroxypropanoate);nickel(2+)
CID 15920056
aluminum tris((2R)-2-hydroxypropanoate)
CID 175713416
potassium 2-hydroxypropanoate
CID 23671663
silver (2R)-2-hydroxypropanoate
CID 14178856
iodanium 2-hydroxypropanoate
CID 158316585
copper bis(2-hydroxypropanoate)
CID 13145
tris(2-hydroxypropanoate);zirconium(3+)
CID 3048680
2-hydroxypropanoate;tantalum(5+)
CID 172796362

Frequently Asked Questions

What is the IUPAC name of calcium;bis(2-hydroxypropanoate);pentahydrate?
The IUPAC name of calcium;bis(2-hydroxypropanoate);pentahydrate (CID 12598284) is calcium;bis(2-hydroxypropanoate);pentahydrate.
What is the SMILES notation for calcium;bis(2-hydroxypropanoate);pentahydrate?
The canonical SMILES for calcium;bis(2-hydroxypropanoate);pentahydrate is CC(O)C(=O)[O-].CC(O)C(=O)[O-].O.O.O.O.O.[Ca+2].
What is the InChIKey of calcium;bis(2-hydroxypropanoate);pentahydrate?
The InChIKey is HPVJXNNKHRNBOY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H6O3.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2*2,4H,1H3,(H,5,6);;5*1H2/q;;+2;;;;;/p-2.
What are the key properties of calcium;bis(2-hydroxypropanoate);pentahydrate?
calcium;bis(2-hydroxypropanoate);pentahydrate has a molecular weight of 308.29 g/mol, XLogP of -8.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(2-hydroxypropanoate);pentahydrate is sourced from PubChem (CID 12598284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).