2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane

C13H28O4 — CID 58986388

IUPAC2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane
SMILESCOOC(C)(C)CCC(C)(C)OOC(C)(C)C
InChIInChI=1S/C13H28O4/c1-11(2,3)15-17-13(6,7)10-9-12(4,5)16-14-8/h9-10H2,1-8H3
InChIKeyMDHUGIUZONIYQF-UHFFFAOYSA-N
MW248.36 g/mol
LogP3.65
Rot. Bonds7

About 2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane

2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane (PubChem CID 58986388) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is 2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane.

Molecular Properties

Compound Name2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane
PubChem CID58986388
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Name2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane
SMILESCOOC(C)(C)CCC(C)(C)OOC(C)(C)C
InChIInChI=1S/C13H28O4/c1-11(2,3)15-17-13(6,7)10-9-12(4,5)16-14-8/h9-10H2,1-8H3
InChIKeyMDHUGIUZONIYQF-UHFFFAOYSA-N
XLogP3.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 53.65
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-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane?
The IUPAC name of 2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane (CID 58986388) is 2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane.
What is the SMILES notation for 2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane?
The canonical SMILES for 2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane is COOC(C)(C)CCC(C)(C)OOC(C)(C)C.
What is the InChIKey of 2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane?
The InChIKey is MDHUGIUZONIYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4/c1-11(2,3)15-17-13(6,7)10-9-12(4,5)16-14-8/h9-10H2,1-8H3.
What are the key properties of 2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane?
2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane has a molecular weight of 248.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane is sourced from PubChem (CID 58986388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).