ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate

C11H20FO6P — CID 101023867

IUPACethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
SMILESCCOC(=O)C(F)(C(=O)CC)P(=O)(OCC)OCC
InChIInChI=1S/C11H20FO6P/c1-5-9(13)11(12,10(14)16-6-2)19(15,17-7-3)18-8-4/h5-8H2,1-4H3
InChIKeyBMHPOSKEUZOIQF-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.46
Rot. Bonds9

About ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate

ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate (PubChem CID 101023867) has the molecular formula C11H20FO6P and a molecular weight of 298.25 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
PubChem CID101023867
Molecular FormulaC11H20FO6P
Molecular Weight298.25 g/mol
Exact Mass298.10
IUPAC Nameethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
SMILESCCOC(=O)C(F)(C(=O)CC)P(=O)(OCC)OCC
InChIInChI=1S/C11H20FO6P/c1-5-9(13)11(12,10(14)16-6-2)19(15,17-7-3)18-8-4/h5-8H2,1-4H3
InChIKeyBMHPOSKEUZOIQF-UHFFFAOYSA-N
XLogP2.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate
CID 11024268
ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 11209783
ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
CID 164685818
(4R)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510059
(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510058
triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate
CID 15811792
diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
CID 10667227
2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene
CID 14268059
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate (CID 101023867) is ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate is CCOC(=O)C(F)(C(=O)CC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate?
The InChIKey is BMHPOSKEUZOIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FO6P/c1-5-9(13)11(12,10(14)16-6-2)19(15,17-7-3)18-8-4/h5-8H2,1-4H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate?
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate has a molecular weight of 298.25 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate is sourced from PubChem (CID 101023867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).