4,4-bis(tert-butylperoxy)octane

C16H34O4 — CID 139956822

IUPAC4,4-bis(tert-butylperoxy)octane
SMILESCCCCC(CCC)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C16H34O4/c1-9-11-13-16(12-10-2,19-17-14(3,4)5)20-18-15(6,7)8/h9-13H2,1-8H3
InChIKeyQGITZQIIWLUNKD-UHFFFAOYSA-N
MW290.44 g/mol
LogP5.17
Rot. Bonds9

About 4,4-bis(tert-butylperoxy)octane

4,4-bis(tert-butylperoxy)octane (PubChem CID 139956822) has the molecular formula C16H34O4 and a molecular weight of 290.44 g/mol. Its IUPAC name is 4,4-bis(tert-butylperoxy)octane.

Molecular Properties

Compound Name4,4-bis(tert-butylperoxy)octane
PubChem CID139956822
Molecular FormulaC16H34O4
Molecular Weight290.44 g/mol
Exact Mass290.25
IUPAC Name4,4-bis(tert-butylperoxy)octane
SMILESCCCCC(CCC)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C16H34O4/c1-9-11-13-16(12-10-2,19-17-14(3,4)5)20-18-15(6,7)8/h9-13H2,1-8H3
InChIKeyQGITZQIIWLUNKD-UHFFFAOYSA-N
XLogP5.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane
CID 139956857
4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane
CID 139956808
5,5-bis(methylperoxy)nonane
CID 11830978
5,5-bis(ethylperoxy)nonane
CID 59925772
5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne
CID 18938676
2-tert-butylperoxy-2-methylheptane
CID 21475586
3,3-bis(tert-butylperoxy)pentane
CID 20542110
2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane
CID 139956837
5,5-dibutoxynonane
CID 89440038
2,2-dimethylhexane
CID 169424592
4,4-dipentoxytridecane
CID 150402661
4,4-bis(tert-butylperoxy)-2,2-dimethylhexane
CID 160538235

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(tert-butylperoxy)octane?
The IUPAC name of 4,4-bis(tert-butylperoxy)octane (CID 139956822) is 4,4-bis(tert-butylperoxy)octane.
What is the SMILES notation for 4,4-bis(tert-butylperoxy)octane?
The canonical SMILES for 4,4-bis(tert-butylperoxy)octane is CCCCC(CCC)(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 4,4-bis(tert-butylperoxy)octane?
The InChIKey is QGITZQIIWLUNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4/c1-9-11-13-16(12-10-2,19-17-14(3,4)5)20-18-15(6,7)8/h9-13H2,1-8H3.
What are the key properties of 4,4-bis(tert-butylperoxy)octane?
4,4-bis(tert-butylperoxy)octane has a molecular weight of 290.44 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(tert-butylperoxy)octane is sourced from PubChem (CID 139956822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).