2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane

C16H32F2O4 — CID 87083835

IUPAC2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane
SMILESCCCC(F)OOC(C)(C)CCC(C)(C)OOC(F)CCC
InChIInChI=1S/C16H32F2O4/c1-7-9-13(17)19-21-15(3,4)11-12-16(5,6)22-20-14(18)10-8-2/h13-14H,7-12H2,1-6H3
InChIKeyQBPKRGFYMKKKPN-UHFFFAOYSA-N
MW326.42 g/mol
LogP5.41
Rot. Bonds13

About 2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane

2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane (PubChem CID 87083835) has the molecular formula C16H32F2O4 and a molecular weight of 326.42 g/mol. Its IUPAC name is 2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane.

Molecular Properties

Compound Name2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane
PubChem CID87083835
Molecular FormulaC16H32F2O4
Molecular Weight326.42 g/mol
Exact Mass326.23
IUPAC Name2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane
SMILESCCCC(F)OOC(C)(C)CCC(C)(C)OOC(F)CCC
InChIInChI=1S/C16H32F2O4/c1-7-9-13(17)19-21-15(3,4)11-12-16(5,6)22-20-14(18)10-8-2/h13-14H,7-12H2,1-6H3
InChIKeyQBPKRGFYMKKKPN-UHFFFAOYSA-N
XLogP5.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexane
CID 6545
Peroxide, 1,1'-(1,1,4,4-tetramethyl-1,4-butanediyl)bis(2-(1,1-dimethylpropyl)
CID 78848
3,6-Bis(1-fluorobutylperoxy)-3,6-dimethyloctane
CID 121271017
2,5-Bis(butylperoxy)-2,5-dimethylhexane
CID 15930850
2,5-Bis(tert-butylperoxy)-2,5-dimethylhexane;2-tert-butylperoxy-2-methylpropane
CID 20489919
3,3,6,6,9,9,12,12-Octamethyl-1,2,7,8-tetraoxacyclododecane
CID 21694151
2,5-Bis(butan-2-ylperoxy)-2,5-dimethylhexane
CID 22253290
2,5-Bis(tert-butylperoxy)-2-methylhexane
CID 22255865
2,5-Dimethyl-2,5-bis(2-methylpropylperoxy)hexane
CID 87428837
2,5-Dimethyl-2,5-bis[(2-methylpropan-2-yl)oxyperoxy]hexane
CID 88076045
2,5-Bis(2-methylbutan-2-ylperoxy)hexane
CID 88229502
2,5-Bis(tert-butylperoxy)-2,5-dimethylhexane;hexane
CID 88408745

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane?
The IUPAC name of 2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane (CID 87083835) is 2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane.
What is the SMILES notation for 2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane?
The canonical SMILES for 2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane is CCCC(F)OOC(C)(C)CCC(C)(C)OOC(F)CCC.
What is the InChIKey of 2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane?
The InChIKey is QBPKRGFYMKKKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F2O4/c1-7-9-13(17)19-21-15(3,4)11-12-16(5,6)22-20-14(18)10-8-2/h13-14H,7-12H2,1-6H3.
What are the key properties of 2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane?
2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane has a molecular weight of 326.42 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1-fluorobutylperoxy)-2,5-dimethylhexane is sourced from PubChem (CID 87083835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).