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

C22H26F12O10 — CID 140985975

IUPAC1,1,2,5,5,5-hexafluoropentyl 2-[5-[2-(1,1,2,5,5,5-hexafluoropentoxy)-2-oxoacetyl]peroxy-2,5-dimethylhexan-2-yl]peroxy-2-oxoacetate
SMILESCC(C)(CCC(C)(C)OOC(=O)C(=O)OC(F)(F)C(F)CCC(F)(F)F)OOC(=O)C(=O)OC(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C22H26F12O10/c1-17(2,43-41-15(37)13(35)39-21(31,32)11(23)5-7-19(25,26)27)9-10-18(3,4)44-42-16(38)14(36)40-22(33,34)12(24)6-8-20(28,29)30/h11-12H,5-10H2,1-4H3
InChIKeyFJGPTDHIVILKEJ-UHFFFAOYSA-N
MW678.42 g/mol
LogP5.91
Rot. Bonds15

About 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

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 (PubChem CID 140985975) has the molecular formula C22H26F12O10 and a molecular weight of 678.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,5,5,5-hexafluoropentyl 2-[5-[2-(1,1,2,5,5,5-hexafluoropentoxy)-2-oxoacetyl]peroxy-2,5-dimethylhexan-2-yl]peroxy-2-oxoacetate
PubChem CID140985975
Molecular FormulaC22H26F12O10
Molecular Weight678.42 g/mol
Exact Mass678.13
IUPAC Name1,1,2,5,5,5-hexafluoropentyl 2-[5-[2-(1,1,2,5,5,5-hexafluoropentoxy)-2-oxoacetyl]peroxy-2,5-dimethylhexan-2-yl]peroxy-2-oxoacetate
SMILESCC(C)(CCC(C)(C)OOC(=O)C(=O)OC(F)(F)C(F)CCC(F)(F)F)OOC(=O)C(=O)OC(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C22H26F12O10/c1-17(2,43-41-15(37)13(35)39-21(31,32)11(23)5-7-19(25,26)27)9-10-18(3,4)44-42-16(38)14(36)40-22(33,34)12(24)6-8-20(28,29)30/h11-12H,5-10H2,1-4H3
InChIKeyFJGPTDHIVILKEJ-UHFFFAOYSA-N
XLogP5.91
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.42
LogP ≤ 55.91
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCC(C)(C)OOC(=O)C(=O)OC(F)(F)C(F)CCC(F)(F)F)OOC(=O)C(=O)OC(F)(F)C(F)CCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FJGPTDHIVILKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F12O10/c1-17(2,43-41-15(37)13(35)39-21(31,32)11(23)5-7-19(25,26)27)9-10-18(3,4)44-42-16(38)14(36)40-22(33,34)12(24)6-8-20(28,29)30/h11-12H,5-10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 678.42 g/mol, XLogP of 5.91, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140985975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).