[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate

C20H33F5O4 — CID 90305078

IUPAC[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
SMILESCCC(OC(=O)C(C)(CC(C)(C)CC)C(C)(C)C)C(F)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C20H33F5O4/c1-9-13(20(24,25)15(27)28-12-19(21,22)23)29-14(26)18(8,16(3,4)5)11-17(6,7)10-2/h13H,9-12H2,1-8H3
InChIKeyOFDULCKKUSSMFT-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.93
Rot. Bonds9

About [2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate

[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate (PubChem CID 90305078) has the molecular formula C20H33F5O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is [2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate.

Molecular Properties

Compound Name[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
PubChem CID90305078
Molecular FormulaC20H33F5O4
Molecular Weight432.47 g/mol
Exact Mass432.23
IUPAC Name[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
SMILESCCC(OC(=O)C(C)(CC(C)(C)CC)C(C)(C)C)C(F)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C20H33F5O4/c1-9-13(20(24,25)15(27)28-12-19(21,22)23)29-14(26)18(8,16(3,4)5)11-17(6,7)10-2/h13H,9-12H2,1-8H3
InChIKeyOFDULCKKUSSMFT-UHFFFAOYSA-N
XLogP5.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 59611868
[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate
CID 118257807
(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate
CID 123951236
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89164674
[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 118450092
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
2,2,2-trifluoroethyl 2,2,3,3-tetrafluoropropanoate
CID 134247680
2,2,2-trifluoroethyl N-(2,2-dimethylbutyl)carbamate
CID 103465110
[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129191468
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate?
The IUPAC name of [2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate (CID 90305078) is [2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate.
What is the SMILES notation for [2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate?
The canonical SMILES for [2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate is CCC(OC(=O)C(C)(CC(C)(C)CC)C(C)(C)C)C(F)(F)C(=O)OCC(F)(F)F.
What is the InChIKey of [2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate?
The InChIKey is OFDULCKKUSSMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F5O4/c1-9-13(20(24,25)15(27)28-12-19(21,22)23)29-14(26)18(8,16(3,4)5)11-17(6,7)10-2/h13H,9-12H2,1-8H3.
What are the key properties of [2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate?
[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate has a molecular weight of 432.47 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate is sourced from PubChem (CID 90305078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).