magnesium bis(diacetyl phosphate)

C8H12MgO12P2 — CID 71300565

IUPACmagnesium bis(diacetyl phosphate)
SMILESCC(=O)OP(=O)([O-])OC(C)=O.CC(=O)OP(=O)([O-])OC(C)=O.[Mg+2]
InChIInChI=1S/2C4H7O6P.Mg/c2*1-3(5)9-11(7,8)10-4(2)6;/h2*1-2H3,(H,7,8);/q;;+2/p-2
InChIKeyNHIPOTZPUMWEJB-UHFFFAOYSA-L
MW386.43 g/mol
LogP-1.22
Rot. Bonds4

About magnesium bis(diacetyl phosphate)

magnesium bis(diacetyl phosphate) (PubChem CID 71300565) has the molecular formula C8H12MgO12P2 and a molecular weight of 386.43 g/mol. Its IUPAC name is magnesium bis(diacetyl phosphate).

Molecular Properties

Compound Namemagnesium bis(diacetyl phosphate)
PubChem CID71300565
Molecular FormulaC8H12MgO12P2
Molecular Weight386.43 g/mol
Exact Mass385.97
IUPAC Namemagnesium bis(diacetyl phosphate)
SMILESCC(=O)OP(=O)([O-])OC(C)=O.CC(=O)OP(=O)([O-])OC(C)=O.[Mg+2]
InChIInChI=1S/2C4H7O6P.Mg/c2*1-3(5)9-11(7,8)10-4(2)6;/h2*1-2H3,(H,7,8);/q;;+2/p-2
InChIKeyNHIPOTZPUMWEJB-UHFFFAOYSA-L
XLogP-1.22
TPSA185.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tripotassium;[acetyloxy(oxido)phosphoryl] phosphate
CID 140751973
diacetyloxyphosphoryl acetate;hydrate
CID 129021524
dimethylphosphoryl acetate
CID 87462570
lithium;diacetyloxyphosphoryl acetate;hydride
CID 175589936
lithium;potassium;phosphono acetate
CID 71300541
[acetyloxy(diacetyloxyphosphorylmethyl)phosphoryl] acetate
CID 91654231
[methoxy(methyl)phosphoryl] acetate
CID 10034798
acetic acid;[acetyloxy(diacetyloxyphosphoryloxy)phosphoryl] acetate
CID 88649282
[acetyloxy(ethyl)phosphoryl] acetate
CID 173089018
calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride
CID 175481862
ditert-butylphosphoryl acetate
CID 87532460
[aminooxy(methyl)phosphoryl] acetate
CID 141024548

Frequently Asked Questions

What is the IUPAC name of magnesium bis(diacetyl phosphate)?
The IUPAC name of magnesium bis(diacetyl phosphate) (CID 71300565) is magnesium bis(diacetyl phosphate).
What is the SMILES notation for magnesium bis(diacetyl phosphate)?
The canonical SMILES for magnesium bis(diacetyl phosphate) is CC(=O)OP(=O)([O-])OC(C)=O.CC(=O)OP(=O)([O-])OC(C)=O.[Mg+2].
What is the InChIKey of magnesium bis(diacetyl phosphate)?
The InChIKey is NHIPOTZPUMWEJB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H7O6P.Mg/c2*1-3(5)9-11(7,8)10-4(2)6;/h2*1-2H3,(H,7,8);/q;;+2/p-2.
What are the key properties of magnesium bis(diacetyl phosphate)?
magnesium bis(diacetyl phosphate) has a molecular weight of 386.43 g/mol, XLogP of -1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(diacetyl phosphate) is sourced from PubChem (CID 71300565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).