diacetyloxyphosphoryl acetate;hydrate

C6H11O8P — CID 129021524

IUPACdiacetyloxyphosphoryl acetate;hydrate
SMILESCC(=O)OP(=O)(OC(C)=O)OC(C)=O.O
InChIInChI=1S/C6H9O7P.H2O/c1-4(7)11-14(10,12-5(2)8)13-6(3)9;/h1-3H3;1H2
InChIKeyWHKCDERAVPGJNE-UHFFFAOYSA-N
MW242.12 g/mol
LogP-0.04
Rot. Bonds3

About diacetyloxyphosphoryl acetate;hydrate

diacetyloxyphosphoryl acetate;hydrate (PubChem CID 129021524) has the molecular formula C6H11O8P and a molecular weight of 242.12 g/mol. Its IUPAC name is diacetyloxyphosphoryl acetate;hydrate.

Molecular Properties

Compound Namediacetyloxyphosphoryl acetate;hydrate
PubChem CID129021524
Molecular FormulaC6H11O8P
Molecular Weight242.12 g/mol
Exact Mass242.02
IUPAC Namediacetyloxyphosphoryl acetate;hydrate
SMILESCC(=O)OP(=O)(OC(C)=O)OC(C)=O.O
InChIInChI=1S/C6H9O7P.H2O/c1-4(7)11-14(10,12-5(2)8)13-6(3)9;/h1-3H3;1H2
InChIKeyWHKCDERAVPGJNE-UHFFFAOYSA-N
XLogP-0.04
TPSA127.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

lithium;diacetyloxyphosphoryl acetate;hydride
CID 175589936
acetic acid;[acetyloxy(diacetyloxyphosphoryloxy)phosphoryl] acetate
CID 88649282
dimethylphosphoryl acetate
CID 87462570
[acetyloxy(diacetyloxyphosphorylmethyl)phosphoryl] acetate
CID 91654231
lithium;potassium;phosphono acetate
CID 71300541
magnesium bis(diacetyl phosphate)
CID 71300565
[methoxy(methyl)phosphoryl] acetate
CID 10034798
calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride
CID 175481862
bis(2-methylprop-2-enoyloxy)phosphoryl 2-methylprop-2-enoate
CID 87104189
ditert-butylphosphoryl acetate
CID 87532460
[acetyloxy(ethyl)phosphoryl] acetate
CID 173089018
[fluorooxy(hydroxy)phosphoryl] acetate
CID 54246379

Frequently Asked Questions

What is the IUPAC name of diacetyloxyphosphoryl acetate;hydrate?
The IUPAC name of diacetyloxyphosphoryl acetate;hydrate (CID 129021524) is diacetyloxyphosphoryl acetate;hydrate.
What is the SMILES notation for diacetyloxyphosphoryl acetate;hydrate?
The canonical SMILES for diacetyloxyphosphoryl acetate;hydrate is CC(=O)OP(=O)(OC(C)=O)OC(C)=O.O.
What is the InChIKey of diacetyloxyphosphoryl acetate;hydrate?
The InChIKey is WHKCDERAVPGJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O7P.H2O/c1-4(7)11-14(10,12-5(2)8)13-6(3)9;/h1-3H3;1H2.
What are the key properties of diacetyloxyphosphoryl acetate;hydrate?
diacetyloxyphosphoryl acetate;hydrate has a molecular weight of 242.12 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diacetyloxyphosphoryl acetate;hydrate is sourced from PubChem (CID 129021524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).