1-diethoxyphosphoryl-3-ethoxypropan-2-one

C9H19O5P — CID 23262182

IUPAC1-diethoxyphosphoryl-3-ethoxypropan-2-one
SMILESCCOCC(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C9H19O5P/c1-4-12-7-9(10)8-15(11,13-5-2)14-6-3/h4-8H2,1-3H3
InChIKeyKMWNWGDIVAEGQA-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.86
Rot. Bonds9

About 1-diethoxyphosphoryl-3-ethoxypropan-2-one

1-diethoxyphosphoryl-3-ethoxypropan-2-one (PubChem CID 23262182) has the molecular formula C9H19O5P and a molecular weight of 238.22 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3-ethoxypropan-2-one.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3-ethoxypropan-2-one
PubChem CID23262182
Molecular FormulaC9H19O5P
Molecular Weight238.22 g/mol
Exact Mass238.10
IUPAC Name1-diethoxyphosphoryl-3-ethoxypropan-2-one
SMILESCCOCC(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C9H19O5P/c1-4-12-7-9(10)8-15(11,13-5-2)14-6-3/h4-8H2,1-3H3
InChIKeyKMWNWGDIVAEGQA-UHFFFAOYSA-N
XLogP1.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenoxy)-3-diethoxyphosphorylpropan-2-one
CID 14736193
ethyl 2-diethoxyphosphorylacetate
CID 10911236
2-diethoxyphosphoryl-N,N-diethylacetamide
CID 13124144
1,5-bis(diethoxyphosphoryl)pentan-3-one
CID 12030147
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
CID 11481490
1-aminooxy-3-ethoxypropan-2-one
CID 163799340
1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
CID 10860046
2-diethoxyphosphoryl-N-(2,2-dimethylpropyl)acetamide
CID 21027139
2-diethoxyphosphorylacetyl azide
CID 59835448
2-diethoxyphosphoryl-1-pyrrol-1-ylethanone
CID 89488126
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394
sodium diethoxyphosphorylmethanol
CID 22274944

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3-ethoxypropan-2-one?
The IUPAC name of 1-diethoxyphosphoryl-3-ethoxypropan-2-one (CID 23262182) is 1-diethoxyphosphoryl-3-ethoxypropan-2-one.
What is the SMILES notation for 1-diethoxyphosphoryl-3-ethoxypropan-2-one?
The canonical SMILES for 1-diethoxyphosphoryl-3-ethoxypropan-2-one is CCOCC(=O)CP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3-ethoxypropan-2-one?
The InChIKey is KMWNWGDIVAEGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O5P/c1-4-12-7-9(10)8-15(11,13-5-2)14-6-3/h4-8H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-3-ethoxypropan-2-one?
1-diethoxyphosphoryl-3-ethoxypropan-2-one has a molecular weight of 238.22 g/mol, XLogP of 1.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3-ethoxypropan-2-one is sourced from PubChem (CID 23262182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).