calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride

C6H11CaO6P — CID 175481862

IUPACcalcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride
SMILESCC(=O)OP(=O)(OC(C)=O)C(C)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H9O6P.Ca.2H/c1-4(7)11-13(10,6(3)9)12-5(2)8;;;/h1-3H3;;;/q;+2;2*-1
InChIKeyKBUMMYOQHKECJJ-UHFFFAOYSA-N
MW250.20 g/mol
LogP0.70
Rot. Bonds3

About calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride

calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride (PubChem CID 175481862) has the molecular formula C6H11CaO6P and a molecular weight of 250.20 g/mol. Its IUPAC name is calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride.

Molecular Properties

Compound Namecalcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride
PubChem CID175481862
Molecular FormulaC6H11CaO6P
Molecular Weight250.20 g/mol
Exact Mass249.99
IUPAC Namecalcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride
SMILESCC(=O)OP(=O)(OC(C)=O)C(C)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H9O6P.Ca.2H/c1-4(7)11-13(10,6(3)9)12-5(2)8;;;/h1-3H3;;;/q;+2;2*-1
InChIKeyKBUMMYOQHKECJJ-UHFFFAOYSA-N
XLogP0.70
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lithium;diacetyloxyphosphoryl acetate;hydride
CID 175589936
diacetyloxyphosphoryl acetate;hydrate
CID 129021524
dimethylphosphoryl acetate
CID 87462570
[acetyloxy(diacetyloxyphosphorylmethyl)phosphoryl] acetate
CID 91654231
lithium;potassium;phosphono acetate
CID 71300541
magnesium bis(diacetyl phosphate)
CID 71300565
dicalcium;acetyl acetate;hydride
CID 174404063
acetic acid;[acetyloxy(diacetyloxyphosphoryloxy)phosphoryl] acetate
CID 88649282
[acetyloxy(ethyl)phosphoryl] acetate
CID 173089018
ditert-butylphosphoryl acetate
CID 87532460
[methoxy(methyl)phosphoryl] acetate
CID 10034798
[fluorooxy(hydroxy)phosphoryl] acetate
CID 54246379

Frequently Asked Questions

What is the IUPAC name of calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride?
The IUPAC name of calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride (CID 175481862) is calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride.
What is the SMILES notation for calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride?
The canonical SMILES for calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride is CC(=O)OP(=O)(OC(C)=O)C(C)=O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride?
The InChIKey is KBUMMYOQHKECJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O6P.Ca.2H/c1-4(7)11-13(10,6(3)9)12-5(2)8;;;/h1-3H3;;;/q;+2;2*-1.
What are the key properties of calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride?
calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride has a molecular weight of 250.20 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride is sourced from PubChem (CID 175481862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).