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

C16H23F5O5 — CID 58545293

IUPAC[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(=O)C(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C16H23F5O5/c1-7-12(4,5)11(23)26-13(6)8-24-15(14(13,17)18,16(19,20)21)25-10(22)9(2)3/h9H,7-8H2,1-6H3
InChIKeyBIEPCIJFONVOGD-UHFFFAOYSA-N
MW390.35 g/mol
LogP3.85
Rot. Bonds5

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

[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (PubChem CID 58545293) has the molecular formula C16H23F5O5 and a molecular weight of 390.35 g/mol. Its IUPAC name is [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
PubChem CID58545293
Molecular FormulaC16H23F5O5
Molecular Weight390.35 g/mol
Exact Mass390.15
IUPAC Name[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(OC(=O)C(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C16H23F5O5/c1-7-12(4,5)11(23)26-13(6)8-24-15(14(13,17)18,16(19,20)21)25-10(22)9(2)3/h9H,7-8H2,1-6H3
InChIKeyBIEPCIJFONVOGD-UHFFFAOYSA-N
XLogP3.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 53.85
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-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (CID 58545293) is [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)COC(OC(=O)C(C)C)(C(F)(F)F)C1(F)F.
What is the InChIKey of [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is BIEPCIJFONVOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F5O5/c1-7-12(4,5)11(23)26-13(6)8-24-15(14(13,17)18,16(19,20)21)25-10(22)9(2)3/h9H,7-8H2,1-6H3.
What are the key properties of [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 390.35 g/mol, XLogP of 3.85, 5 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-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58545293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).