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

C17H25F5O5 — CID 58545339

IUPAC[4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(=O)CC(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C17H25F5O5/c1-7-13(4,5)12(24)27-14(6)9-25-16(15(14,18)19,17(20,21)22)26-11(23)8-10(2)3/h10H,7-9H2,1-6H3
InChIKeyXEKZJQSRFSPLMJ-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.24
Rot. Bonds6

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

[4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (PubChem CID 58545339) has the molecular formula C17H25F5O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is [4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
PubChem CID58545339
Molecular FormulaC17H25F5O5
Molecular Weight404.37 g/mol
Exact Mass404.16
IUPAC Name[4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(=O)CC(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C17H25F5O5/c1-7-13(4,5)12(24)27-14(6)9-25-16(15(14,18)19,17(20,21)22)26-11(23)8-10(2)3/h10H,7-9H2,1-6H3
InChIKeyXEKZJQSRFSPLMJ-UHFFFAOYSA-N
XLogP4.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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 [4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (CID 58545339) is [4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)COC(OC(=O)CC(C)C)(C(F)(F)F)C1(F)F.
What is the InChIKey of [4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is XEKZJQSRFSPLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F5O5/c1-7-13(4,5)12(24)27-14(6)9-25-16(15(14,18)19,17(20,21)22)26-11(23)8-10(2)3/h10H,7-9H2,1-6H3.
What are the key properties of [4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
[4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 404.37 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58545339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).