[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate

C20H36F2O4 — CID 89164674

IUPAC[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCCC(OC(=O)C(C)(C(C)(C)C)C(C)(C)C)C(F)(F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36F2O4/c1-12-13(20(21,22)15(24)26-18(8,9)10)25-14(23)19(11,16(2,3)4)17(5,6)7/h13H,12H2,1-11H3
InChIKeyARNZFXYSAZCBKO-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.38
Rot. Bonds5

About [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate

[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate (PubChem CID 89164674) has the molecular formula C20H36F2O4 and a molecular weight of 378.50 g/mol. Its IUPAC name is [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate
PubChem CID89164674
Molecular FormulaC20H36F2O4
Molecular Weight378.50 g/mol
Exact Mass378.26
IUPAC Name[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCCC(OC(=O)C(C)(C(C)(C)C)C(C)(C)C)C(F)(F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36F2O4/c1-12-13(20(21,22)15(24)26-18(8,9)10)25-14(23)19(11,16(2,3)4)17(5,6)7/h13H,12H2,1-11H3
InChIKeyARNZFXYSAZCBKO-UHFFFAOYSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

tert-butyl 2,2-difluoro-3-hydroxypentanoate
CID 58239498
[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
CID 90305078
[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate
CID 165097908
methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate
CID 138566994
tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672018
[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate
CID 118257807
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid
CID 162771729
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
tert-butyl pentan-3-yl carbonate
CID 88907075
butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
CID 86663489

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The IUPAC name of [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate (CID 89164674) is [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The canonical SMILES for [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate is CCC(OC(=O)C(C)(C(C)(C)C)C(C)(C)C)C(F)(F)C(=O)OC(C)(C)C.
What is the InChIKey of [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The InChIKey is ARNZFXYSAZCBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F2O4/c1-12-13(20(21,22)15(24)26-18(8,9)10)25-14(23)19(11,16(2,3)4)17(5,6)7/h13H,12H2,1-11H3.
What are the key properties of [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate?
[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate has a molecular weight of 378.50 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 89164674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).