(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate

C9H12F2O4 — CID 59602294

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C9H12F2O4/c1-8(2)4-14-6(12)5(8)15-7(13)9(3,10)11/h5H,4H2,1-3H3
InChIKeyJCRPBKLHCIAULF-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.14
Rot. Bonds2

About (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate

(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate (PubChem CID 59602294) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate
PubChem CID59602294
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C9H12F2O4/c1-8(2)4-14-6(12)5(8)15-7(13)9(3,10)11/h5H,4H2,1-3H3
InChIKeyJCRPBKLHCIAULF-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

0-Acetylpantolactone
CID 193092
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] butanoate
CID 13848056
3,3-Dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 13638520
(3R)-3-Methoxy-4,4-dimethyloxolan-2-one
CID 13407496
(2-Oxooxolan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20764967
(4,4-Dimethyl-2-oxooxolan-3-yl) 2,2,2-trifluoroacetate
CID 53761373
(2-Oxooxolan-3-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
CID 57676290
[2-Oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate
CID 57712084
(4,4-Dimethyl-2-oxooxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760197
(4,4-Dimethyl-2-oxooxolan-3-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760198
(2-Oxooxolan-3-yl) 2,2-difluoropropanoate
CID 57810606
[2-Oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2,2-dimethylbutanoate
CID 57811048

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate (CID 59602294) is (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C(=O)OCC1(C)C.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate?
The InChIKey is JCRPBKLHCIAULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-8(2)4-14-6(12)5(8)15-7(13)9(3,10)11/h5H,4H2,1-3H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate?
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate has a molecular weight of 222.19 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 59602294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).