4,4-bis(tert-butylperoxy)-2,2-dimethylhexane

C16H34O4 — CID 160538235

IUPAC4,4-bis(tert-butylperoxy)-2,2-dimethylhexane
SMILESCCC(CC(C)(C)C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C16H34O4/c1-11-16(12-13(2,3)4,19-17-14(5,6)7)20-18-15(8,9)10/h11-12H2,1-10H3
InChIKeyQWKYYXYJKHKIMY-UHFFFAOYSA-N
MW290.44 g/mol
LogP5.02
Rot. Bonds6

About 4,4-bis(tert-butylperoxy)-2,2-dimethylhexane

4,4-bis(tert-butylperoxy)-2,2-dimethylhexane (PubChem CID 160538235) has the molecular formula C16H34O4 and a molecular weight of 290.44 g/mol. Its IUPAC name is 4,4-bis(tert-butylperoxy)-2,2-dimethylhexane.

Molecular Properties

Compound Name4,4-bis(tert-butylperoxy)-2,2-dimethylhexane
PubChem CID160538235
Molecular FormulaC16H34O4
Molecular Weight290.44 g/mol
Exact Mass290.25
IUPAC Name4,4-bis(tert-butylperoxy)-2,2-dimethylhexane
SMILESCCC(CC(C)(C)C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C16H34O4/c1-11-16(12-13(2,3)4,19-17-14(5,6)7)20-18-15(8,9)10/h11-12H2,1-10H3
InChIKeyQWKYYXYJKHKIMY-UHFFFAOYSA-N
XLogP5.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.44
LogP ≤ 55.02
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

3,3-bis(tert-butylperoxy)pentane
CID 20542110
3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane
CID 139956870
2-(2-tert-butylperoxypropan-2-ylperoxy)-2-methylpropane;propane
CID 160538255
2-tert-butylperoxy-2-methylpropane;hydron
CID 174785331
4,4-bis(tert-butylperoxy)octane
CID 139956822
sodium;2-tert-butylperoxy-2-methylpropane;hydride
CID 175059637
2-(tert-butylperoxymethylperoxymethylperoxy)-2-methylpropane
CID 175369283
3-tert-butylperoxy-3-methylpentan-2-one
CID 87328070
2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane
CID 139956837
2-ethylperoxy-2,4,4-trimethylpentane
CID 141398016
bis(2,2-dimethylbutane);tungsten
CID 157126936
pentakis(2,2-dimethylbutane);methane
CID 161368616

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(tert-butylperoxy)-2,2-dimethylhexane?
The IUPAC name of 4,4-bis(tert-butylperoxy)-2,2-dimethylhexane (CID 160538235) is 4,4-bis(tert-butylperoxy)-2,2-dimethylhexane.
What is the SMILES notation for 4,4-bis(tert-butylperoxy)-2,2-dimethylhexane?
The canonical SMILES for 4,4-bis(tert-butylperoxy)-2,2-dimethylhexane is CCC(CC(C)(C)C)(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 4,4-bis(tert-butylperoxy)-2,2-dimethylhexane?
The InChIKey is QWKYYXYJKHKIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4/c1-11-16(12-13(2,3)4,19-17-14(5,6)7)20-18-15(8,9)10/h11-12H2,1-10H3.
What are the key properties of 4,4-bis(tert-butylperoxy)-2,2-dimethylhexane?
4,4-bis(tert-butylperoxy)-2,2-dimethylhexane has a molecular weight of 290.44 g/mol, XLogP of 5.02, 6 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)-2,2-dimethylhexane is sourced from PubChem (CID 160538235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).