2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate

C16H20F6O10 — CID 18939188

IUPAC2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate
SMILESCC(C)(CCC(C)(C)OOC(=O)C(=O)OCC(F)(F)F)OOC(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H20F6O10/c1-13(2,31-29-11(25)9(23)27-7-15(17,18)19)5-6-14(3,4)32-30-12(26)10(24)28-8-16(20,21)22/h5-8H2,1-4H3
InChIKeyCMAYRIPGTWIYDM-UHFFFAOYSA-N
MW486.31 g/mol
LogP2.48
Rot. Bonds9

About 2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate

2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate (PubChem CID 18939188) has the molecular formula C16H20F6O10 and a molecular weight of 486.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate
PubChem CID18939188
Molecular FormulaC16H20F6O10
Molecular Weight486.31 g/mol
Exact Mass486.10
IUPAC Name2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate
SMILESCC(C)(CCC(C)(C)OOC(=O)C(=O)OCC(F)(F)F)OOC(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H20F6O10/c1-13(2,31-29-11(25)9(23)27-7-15(17,18)19)5-6-14(3,4)32-30-12(26)10(24)28-8-16(20,21)22/h5-8H2,1-4H3
InChIKeyCMAYRIPGTWIYDM-UHFFFAOYSA-N
XLogP2.48
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,5,5,5-hexafluoropentyl 2-[5-[2-(1,1,2,5,5,5-hexafluoropentoxy)-2-oxoacetyl]peroxy-2,5-dimethylhexan-2-yl]peroxy-2-oxoacetate
CID 140985975
1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
CID 54007656
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
CID 18939209
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate
CID 90779876
2,2,2-trifluoroethyl 2-oxo-2-[2-[[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]amino]ethylamino]acetate
CID 88924126
2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 15170731
2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
CID 87174824
2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate
CID 88506207
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl) 2,2-dimethylpropaneperoxoate
CID 102394219
2,2,2-trifluoroethyl N-methoxycarbamate
CID 65168313

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate (CID 18939188) is 2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate is CC(C)(CCC(C)(C)OOC(=O)C(=O)OCC(F)(F)F)OOC(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate?
The InChIKey is CMAYRIPGTWIYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O10/c1-13(2,31-29-11(25)9(23)27-7-15(17,18)19)5-6-14(3,4)32-30-12(26)10(24)28-8-16(20,21)22/h5-8H2,1-4H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate?
2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate has a molecular weight of 486.31 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[2,5-dimethyl-5-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]peroxyhexan-2-yl]peroxy-2-oxoacetate is sourced from PubChem (CID 18939188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).