calcium;hydrogen carbonate;acetate

C3H4CaO5 — CID 138401342

IUPACcalcium;hydrogen carbonate;acetate
SMILESCC(=O)[O-].O=C([O-])O.[Ca+2]
InChIInChI=1S/C2H4O2.CH2O3.Ca/c1-2(3)4;2-1(3)4;/h1H3,(H,3,4);(H2,2,3,4);/q;;+2/p-2
InChIKeyUJGSZMARTYUAQQ-UHFFFAOYSA-L
MW160.14 g/mol
LogP-2.74
Rot. Bonds

About calcium;hydrogen carbonate;acetate

calcium;hydrogen carbonate;acetate (PubChem CID 138401342) has the molecular formula C3H4CaO5 and a molecular weight of 160.14 g/mol. Its IUPAC name is calcium;hydrogen carbonate;acetate.

Molecular Properties

Compound Namecalcium;hydrogen carbonate;acetate
PubChem CID138401342
Molecular FormulaC3H4CaO5
Molecular Weight160.14 g/mol
Exact Mass159.97
IUPAC Namecalcium;hydrogen carbonate;acetate
SMILESCC(=O)[O-].O=C([O-])O.[Ca+2]
InChIInChI=1S/C2H4O2.CH2O3.Ca/c1-2(3)4;2-1(3)4;/h1H3,(H,3,4);(H2,2,3,4);/q;;+2/p-2
InChIKeyUJGSZMARTYUAQQ-UHFFFAOYSA-L
XLogP-2.74
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 5-2.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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dipotassium;acetic acid;diacetate
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cesium;acetic acid;acetate
CID 175712747
disodium;acetic acid;diacetate
CID 173429672
acetic acid;yttrium(3+);triacetate
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CID 173223990
acetic acid;nickel(2+);diacetate
CID 159615318

Frequently Asked Questions

What is the IUPAC name of calcium;hydrogen carbonate;acetate?
The IUPAC name of calcium;hydrogen carbonate;acetate (CID 138401342) is calcium;hydrogen carbonate;acetate.
What is the SMILES notation for calcium;hydrogen carbonate;acetate?
The canonical SMILES for calcium;hydrogen carbonate;acetate is CC(=O)[O-].O=C([O-])O.[Ca+2].
What is the InChIKey of calcium;hydrogen carbonate;acetate?
The InChIKey is UJGSZMARTYUAQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H4O2.CH2O3.Ca/c1-2(3)4;2-1(3)4;/h1H3,(H,3,4);(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;hydrogen carbonate;acetate?
calcium;hydrogen carbonate;acetate has a molecular weight of 160.14 g/mol, XLogP of -2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydrogen carbonate;acetate is sourced from PubChem (CID 138401342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).