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

C13H19F5O5 — CID 121274478

IUPAC[4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(COO)(C(F)(F)F)C1(F)F
InChIInChI=1S/C13H19F5O5/c1-5-9(2,3)8(19)23-10(4)6-21-11(7-22-20,12(10,14)15)13(16,17)18/h20H,5-7H2,1-4H3
InChIKeyXBVIHOFVDVMTSJ-UHFFFAOYSA-N
MW350.28 g/mol
LogP3.18
Rot. Bonds5

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

[4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (PubChem CID 121274478) has the molecular formula C13H19F5O5 and a molecular weight of 350.28 g/mol. Its IUPAC name is [4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
PubChem CID121274478
Molecular FormulaC13H19F5O5
Molecular Weight350.28 g/mol
Exact Mass350.12
IUPAC Name[4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(COO)(C(F)(F)F)C1(F)F
InChIInChI=1S/C13H19F5O5/c1-5-9(2,3)8(19)23-10(4)6-21-11(7-22-20,12(10,14)15)13(16,17)18/h20H,5-7H2,1-4H3
InChIKeyXBVIHOFVDVMTSJ-UHFFFAOYSA-N
XLogP3.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-fluoro-2-methylbutanoate
CID 58881422
[4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 158141336
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 161315794
[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate
CID 162175797
(3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 121368423
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane
CID 123818248
2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate
CID 23517797
(1,3,3,4,4,5,5-heptafluorocyclohexyl)methyl 2,2-dimethylbutanoate
CID 118595030
(1,2,5-trimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484080
[4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
CID 140503278
(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
CID 163658734
(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484078

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (CID 121274478) is [4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)COC(COO)(C(F)(F)F)C1(F)F.
What is the InChIKey of [4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is XBVIHOFVDVMTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F5O5/c1-5-9(2,3)8(19)23-10(4)6-21-11(7-22-20,12(10,14)15)13(16,17)18/h20H,5-7H2,1-4H3.
What are the key properties of [4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
[4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 350.28 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 121274478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).