2,2-difluoro-3-oxopentanoate

C5H5F2O3- — CID 154067927

IUPAC2,2-difluoro-3-oxopentanoate
SMILESCCC(=O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C5H6F2O3/c1-2-3(8)5(6,7)4(9)10/h2H2,1H3,(H,9,10)/p-1
InChIKeyGODJYSXLSIBURW-UHFFFAOYSA-M
MW151.09 g/mol
LogP-0.65
Rot. Bonds3

About 2,2-difluoro-3-oxopentanoate

2,2-difluoro-3-oxopentanoate (PubChem CID 154067927) has the molecular formula C5H5F2O3- and a molecular weight of 151.09 g/mol. Its IUPAC name is 2,2-difluoro-3-oxopentanoate.

Molecular Properties

Compound Name2,2-difluoro-3-oxopentanoate
PubChem CID154067927
Molecular FormulaC5H5F2O3-
Molecular Weight151.09 g/mol
Exact Mass151.02
IUPAC Name2,2-difluoro-3-oxopentanoate
SMILESCCC(=O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C5H6F2O3/c1-2-3(8)5(6,7)4(9)10/h2H2,1H3,(H,9,10)/p-1
InChIKeyGODJYSXLSIBURW-UHFFFAOYSA-M
XLogP-0.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.09
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoropentan-3-one
CID 23462566
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate
CID 166734215
1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one
CID 162555242
3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate
CID 58616418
indium(1+);propanoate
CID 101213769
trisodium;propanoate
CID 86625665
copper(1+);propanoate
CID 22149607
propanoate;hydrate
CID 19032208
propanoate;tin(4+)
CID 167712674
propanoate;uranium(4+)
CID 51035197
propanoate;rubidium(1+)
CID 23716263

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-oxopentanoate?
The IUPAC name of 2,2-difluoro-3-oxopentanoate (CID 154067927) is 2,2-difluoro-3-oxopentanoate.
What is the SMILES notation for 2,2-difluoro-3-oxopentanoate?
The canonical SMILES for 2,2-difluoro-3-oxopentanoate is CCC(=O)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-3-oxopentanoate?
The InChIKey is GODJYSXLSIBURW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6F2O3/c1-2-3(8)5(6,7)4(9)10/h2H2,1H3,(H,9,10)/p-1.
What are the key properties of 2,2-difluoro-3-oxopentanoate?
2,2-difluoro-3-oxopentanoate has a molecular weight of 151.09 g/mol, XLogP of -0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-oxopentanoate is sourced from PubChem (CID 154067927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).