3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate

C8H4F4O8-2 — CID 58616418

IUPAC3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate
SMILESO=C([O-])C(F)(F)C(=O)OCCOC(=O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C8H6F4O8/c9-7(10,3(13)14)5(17)19-1-2-20-6(18)8(11,12)4(15)16/h1-2H2,(H,13,14)(H,15,16)/p-2
InChIKeyXCPVRHBNISXZBR-UHFFFAOYSA-L
MW304.10 g/mol
LogP-3.16
Rot. Bonds7

About 3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate

3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate (PubChem CID 58616418) has the molecular formula C8H4F4O8-2 and a molecular weight of 304.10 g/mol. Its IUPAC name is 3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Name3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate
PubChem CID58616418
Molecular FormulaC8H4F4O8-2
Molecular Weight304.10 g/mol
Exact Mass303.99
IUPAC Name3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate
SMILESO=C([O-])C(F)(F)C(=O)OCCOC(=O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C8H6F4O8/c9-7(10,3(13)14)5(17)19-1-2-20-6(18)8(11,12)4(15)16/h1-2H2,(H,13,14)(H,15,16)/p-2
InChIKeyXCPVRHBNISXZBR-UHFFFAOYSA-L
XLogP-3.16
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 5-3.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
dihexyl 2,2-difluoropropanedioate
CID 154336764
2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730729
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
propyl 2,2,4-trifluoro-3-oxobutanoate
CID 87974740
calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate
CID 156625244
2,2-difluoro-3-oxopentanoate
CID 154067927
4-(2-cyclohexylethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164747567
2-ethoxyethyl 2,2,2-trifluoroacetate
CID 71672713
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 91716907
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91737730
2-(2,2,2-trifluoroacetyl)oxyacetate
CID 140610089

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate?
The IUPAC name of 3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate (CID 58616418) is 3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for 3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for 3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate is O=C([O-])C(F)(F)C(=O)OCCOC(=O)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate?
The InChIKey is XCPVRHBNISXZBR-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6F4O8/c9-7(10,3(13)14)5(17)19-1-2-20-6(18)8(11,12)4(15)16/h1-2H2,(H,13,14)(H,15,16)/p-2.
What are the key properties of 3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate?
3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate has a molecular weight of 304.10 g/mol, XLogP of -3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 58616418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).