phosphanyloxycarbonyl acetate

C3H5O4P — CID 174844569

IUPACphosphanyloxycarbonyl acetate
SMILESCC(=O)OC(=O)OP
InChIInChI=1S/C3H5O4P/c1-2(4)6-3(5)7-8/h8H2,1H3
InChIKeyQXOPWJVENOZWAU-UHFFFAOYSA-N
MW136.04 g/mol
LogP0.48
Rot. Bonds

About phosphanyloxycarbonyl acetate

phosphanyloxycarbonyl acetate (PubChem CID 174844569) has the molecular formula C3H5O4P and a molecular weight of 136.04 g/mol. Its IUPAC name is phosphanyloxycarbonyl acetate.

Molecular Properties

Compound Namephosphanyloxycarbonyl acetate
PubChem CID174844569
Molecular FormulaC3H5O4P
Molecular Weight136.04 g/mol
Exact Mass135.99
IUPAC Namephosphanyloxycarbonyl acetate
SMILESCC(=O)OC(=O)OP
InChIInChI=1S/C3H5O4P/c1-2(4)6-3(5)7-8/h8H2,1H3
InChIKeyQXOPWJVENOZWAU-UHFFFAOYSA-N
XLogP0.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.04
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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dicalcium;acetyl acetate;hydride
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CID 86584360
ethoxycarbonyl acetate
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acetyl acetate;methoxymethane;propan-2-one
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dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676

Frequently Asked Questions

What is the IUPAC name of phosphanyloxycarbonyl acetate?
The IUPAC name of phosphanyloxycarbonyl acetate (CID 174844569) is phosphanyloxycarbonyl acetate.
What is the SMILES notation for phosphanyloxycarbonyl acetate?
The canonical SMILES for phosphanyloxycarbonyl acetate is CC(=O)OC(=O)OP.
What is the InChIKey of phosphanyloxycarbonyl acetate?
The InChIKey is QXOPWJVENOZWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5O4P/c1-2(4)6-3(5)7-8/h8H2,1H3.
What are the key properties of phosphanyloxycarbonyl acetate?
phosphanyloxycarbonyl acetate has a molecular weight of 136.04 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanyloxycarbonyl acetate is sourced from PubChem (CID 174844569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).