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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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).