3,3-bis(tert-butylperoxy)pentane

C13H28O4 — CID 20542110

IUPAC3,3-bis(tert-butylperoxy)pentane
SMILESCCC(CC)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C13H28O4/c1-9-13(10-2,16-14-11(3,4)5)17-15-12(6,7)8/h9-10H2,1-8H3
InChIKeyJZQAIPKOAZJLET-UHFFFAOYSA-N
MW248.36 g/mol
LogP4.00
Rot. Bonds6

About 3,3-bis(tert-butylperoxy)pentane

3,3-bis(tert-butylperoxy)pentane (PubChem CID 20542110) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is 3,3-bis(tert-butylperoxy)pentane.

Molecular Properties

Compound Name3,3-bis(tert-butylperoxy)pentane
PubChem CID20542110
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Name3,3-bis(tert-butylperoxy)pentane
SMILESCCC(CC)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C13H28O4/c1-9-13(10-2,16-14-11(3,4)5)17-15-12(6,7)8/h9-10H2,1-8H3
InChIKeyJZQAIPKOAZJLET-UHFFFAOYSA-N
XLogP4.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 54.00
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(tert-butylperoxy)-2,2-dimethylhexane
CID 160538235
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-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene
CID 171749540
3-methyl-3-(3-methylpentan-3-ylperoxy)pentane
CID 19875132
2-tert-butylperoxy-2-methylpropan-1-ol
CID 14069529
2,7-bis(tert-butylperoxy)-2,7-dimethyloctane
CID 19866769

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(tert-butylperoxy)pentane?
The IUPAC name of 3,3-bis(tert-butylperoxy)pentane (CID 20542110) is 3,3-bis(tert-butylperoxy)pentane.
What is the SMILES notation for 3,3-bis(tert-butylperoxy)pentane?
The canonical SMILES for 3,3-bis(tert-butylperoxy)pentane is CCC(CC)(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 3,3-bis(tert-butylperoxy)pentane?
The InChIKey is JZQAIPKOAZJLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4/c1-9-13(10-2,16-14-11(3,4)5)17-15-12(6,7)8/h9-10H2,1-8H3.
What are the key properties of 3,3-bis(tert-butylperoxy)pentane?
3,3-bis(tert-butylperoxy)pentane has a molecular weight of 248.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(tert-butylperoxy)pentane is sourced from PubChem (CID 20542110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).