ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate

C14H26FO6P — CID 11024268

IUPACethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate
SMILESCCCCCC(=O)C(F)(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C14H26FO6P/c1-5-9-10-11-12(16)14(15,13(17)19-6-2)22(18,20-7-3)21-8-4/h5-11H2,1-4H3
InChIKeyZDQAFPYTTPVGBG-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.63
Rot. Bonds12

About ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate

ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate (PubChem CID 11024268) has the molecular formula C14H26FO6P and a molecular weight of 340.33 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate
PubChem CID11024268
Molecular FormulaC14H26FO6P
Molecular Weight340.33 g/mol
Exact Mass340.15
IUPAC Nameethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate
SMILESCCCCCC(=O)C(F)(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C14H26FO6P/c1-5-9-10-11-12(16)14(15,13(17)19-6-2)22(18,20-7-3)21-8-4/h5-11H2,1-4H3
InChIKeyZDQAFPYTTPVGBG-UHFFFAOYSA-N
XLogP3.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-oxopentanoate
CID 101023867
ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 11209783
ethyl 2,2-dimethyl-3-oxooctanoate
CID 175381300
diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate
CID 134229385
ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
CID 164685818
1-diethoxyphosphoryl-1,1-difluorohexane
CID 10445215
butyl 2-diethoxyphosphoryl-2-methylpropanoate
CID 89247913
ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate
CID 10894429
triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate
CID 15811792
diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
CID 10667227
2-fluoro-2-methyldecan-3-one
CID 14645302
diethyl 3,3-bis(diethoxyphosphoryl)heptanedioate
CID 20537346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate (CID 11024268) is ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate is CCCCCC(=O)C(F)(C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate?
The InChIKey is ZDQAFPYTTPVGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26FO6P/c1-5-9-10-11-12(16)14(15,13(17)19-6-2)22(18,20-7-3)21-8-4/h5-11H2,1-4H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate?
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate has a molecular weight of 340.33 g/mol, XLogP of 3.63, 12 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-oxooctanoate is sourced from PubChem (CID 11024268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).