1-diethoxyphosphorylethanone

C6H13O4P — CID 522997

IUPAC1-diethoxyphosphorylethanone
SMILESCCOP(=O)(OCC)C(C)=O
InChIInChI=1S/C6H13O4P/c1-4-9-11(8,6(3)7)10-5-2/h4-5H2,1-3H3
InChIKeyYOHJPFQGGNEGSE-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.80
Rot. Bonds5

About 1-diethoxyphosphorylethanone

1-diethoxyphosphorylethanone (PubChem CID 522997) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is 1-diethoxyphosphorylethanone.

Molecular Properties

Compound Name1-diethoxyphosphorylethanone
PubChem CID522997
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name1-diethoxyphosphorylethanone
SMILESCCOP(=O)(OCC)C(C)=O
InChIInChI=1S/C6H13O4P/c1-4-9-11(8,6(3)7)10-5-2/h4-5H2,1-3H3
InChIKeyYOHJPFQGGNEGSE-UHFFFAOYSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Triethyl Phosphate
CID 6535
Diethyl methylphosphonate
CID 12685
Phosphinecarboxylic acid, 1,1-diethoxy-, ethyl ester, 1-oxide
CID 65081
1-Diethoxyphosphorylpropan-2-one
CID 14028
Diethyl phosphoric acid
CID 5166299
Diethyl (2-oxoethyl)phosphonate
CID 342159
Dimethyl acetylphosphonate
CID 2785315
Phosphinecarboxylic acid, 1,1-diethoxy-, methyl ester, 1-oxide
CID 170573
Ethyl dimethyl phosphate
CID 82641
Diethyl methyl phosphate
CID 120420
Diethyl (Methoxymethyl)phosphonate
CID 11658394
Acetyl(ethoxy)phosphinic acid
CID 20532313

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylethanone?
The IUPAC name of 1-diethoxyphosphorylethanone (CID 522997) is 1-diethoxyphosphorylethanone.
What is the SMILES notation for 1-diethoxyphosphorylethanone?
The canonical SMILES for 1-diethoxyphosphorylethanone is CCOP(=O)(OCC)C(C)=O.
What is the InChIKey of 1-diethoxyphosphorylethanone?
The InChIKey is YOHJPFQGGNEGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-4-9-11(8,6(3)7)10-5-2/h4-5H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylethanone?
1-diethoxyphosphorylethanone has a molecular weight of 180.14 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylethanone is sourced from PubChem (CID 522997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).