[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate

C17H25F5O5 — CID 58545303

IUPAC[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(=O)C(C)(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C17H25F5O5/c1-8-13(5,6)11(24)26-14(7)9-25-16(15(14,18)19,17(20,21)22)27-10(23)12(2,3)4/h8-9H2,1-7H3
InChIKeyYOQYENMKYCNRME-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.24
Rot. Bonds4

About [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate

[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (PubChem CID 58545303) has the molecular formula C17H25F5O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
PubChem CID58545303
Molecular FormulaC17H25F5O5
Molecular Weight404.37 g/mol
Exact Mass404.16
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(=O)C(C)(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C17H25F5O5/c1-8-13(5,6)11(24)26-14(7)9-25-16(15(14,18)19,17(20,21)22)27-10(23)12(2,3)4/h8-9H2,1-7H3
InChIKeyYOQYENMKYCNRME-UHFFFAOYSA-N
XLogP4.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (CID 58545303) is [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)COC(OC(=O)C(C)(C)C)(C(F)(F)F)C1(F)F.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is YOQYENMKYCNRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F5O5/c1-8-13(5,6)11(24)26-14(7)9-25-16(15(14,18)19,17(20,21)22)27-10(23)12(2,3)4/h8-9H2,1-7H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
[5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 404.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58545303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).