calcium;acetic acid;hydrogen phosphate

C2H5CaO6P — CID 155194224

IUPACcalcium;acetic acid;hydrogen phosphate
SMILESCC(=O)O.O=P([O-])([O-])O.[Ca+2]
InChIInChI=1S/C2H4O2.Ca.H3O4P/c1-2(3)4;;1-5(2,3)4/h1H3,(H,3,4);;(H3,1,2,3,4)/q;+2;/p-2
InChIKeyVXWNLXZLSROHLQ-UHFFFAOYSA-L
MW196.11 g/mol
LogP-2.48
Rot. Bonds

About calcium;acetic acid;hydrogen phosphate

calcium;acetic acid;hydrogen phosphate (PubChem CID 155194224) has the molecular formula C2H5CaO6P and a molecular weight of 196.11 g/mol. Its IUPAC name is calcium;acetic acid;hydrogen phosphate.

Molecular Properties

Compound Namecalcium;acetic acid;hydrogen phosphate
PubChem CID155194224
Molecular FormulaC2H5CaO6P
Molecular Weight196.11 g/mol
Exact Mass195.94
IUPAC Namecalcium;acetic acid;hydrogen phosphate
SMILESCC(=O)O.O=P([O-])([O-])O.[Ca+2]
InChIInChI=1S/C2H4O2.Ca.H3O4P/c1-2(3)4;;1-5(2,3)4/h1H3,(H,3,4);;(H3,1,2,3,4)/q;+2;/p-2
InChIKeyVXWNLXZLSROHLQ-UHFFFAOYSA-L
XLogP-2.48
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.11
LogP ≤ 5-2.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 175955143
magnesium;potassium;disodium;acetic acid;hydrogen phosphate;triacetate
CID 173174161
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CID 174842184
calcium;copper;hydrogen phosphate
CID 14367930
triazanium;hydrogen carbonate;hydrogen phosphate
CID 161106274
acetic acid;azane;phosphoric acid;zinc
CID 174918986
potassium;acetic acid;hydride;phosphoric acid
CID 173226797
tricalcium;carbonic acid;diphosphate
CID 173377819
trisodium;hydrogen phosphate;methanolate
CID 174908769
tetrasodium;acetic acid;azane;hydride;phosphoric acid
CID 173436604
trisodium;hydrogen carbonate;hydrogen phosphate;dodecahydrate
CID 171618246
acetic acid;boric acid;phosphoric acid
CID 87603832

Frequently Asked Questions

What is the IUPAC name of calcium;acetic acid;hydrogen phosphate?
The IUPAC name of calcium;acetic acid;hydrogen phosphate (CID 155194224) is calcium;acetic acid;hydrogen phosphate.
What is the SMILES notation for calcium;acetic acid;hydrogen phosphate?
The canonical SMILES for calcium;acetic acid;hydrogen phosphate is CC(=O)O.O=P([O-])([O-])O.[Ca+2].
What is the InChIKey of calcium;acetic acid;hydrogen phosphate?
The InChIKey is VXWNLXZLSROHLQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H4O2.Ca.H3O4P/c1-2(3)4;;1-5(2,3)4/h1H3,(H,3,4);;(H3,1,2,3,4)/q;+2;/p-2.
What are the key properties of calcium;acetic acid;hydrogen phosphate?
calcium;acetic acid;hydrogen phosphate has a molecular weight of 196.11 g/mol, XLogP of -2.48, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;acetic acid;hydrogen phosphate is sourced from PubChem (CID 155194224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).