4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane

C22H46O4 — CID 139956857

IUPAC4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane
SMILESCCCCC(CCC)(OOC(C)(C)C(C)(C)C)OOC(C)(C)C(C)(C)C
InChIInChI=1S/C22H46O4/c1-13-15-17-22(16-14-2,25-23-20(9,10)18(3,4)5)26-24-21(11,12)19(6,7)8/h13-17H2,1-12H3
InChIKeyKRNXUDJNFFBPFI-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.22
Rot. Bonds11

About 4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane

4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane (PubChem CID 139956857) has the molecular formula C22H46O4 and a molecular weight of 374.61 g/mol. Its IUPAC name is 4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane.

Molecular Properties

Compound Name4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane
PubChem CID139956857
Molecular FormulaC22H46O4
Molecular Weight374.61 g/mol
Exact Mass374.34
IUPAC Name4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane
SMILESCCCCC(CCC)(OOC(C)(C)C(C)(C)C)OOC(C)(C)C(C)(C)C
InChIInChI=1S/C22H46O4/c1-13-15-17-22(16-14-2,25-23-20(9,10)18(3,4)5)26-24-21(11,12)19(6,7)8/h13-17H2,1-12H3
InChIKeyKRNXUDJNFFBPFI-UHFFFAOYSA-N
XLogP7.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.22
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)octane
CID 139956822
2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane
CID 139956837
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
5,5-dibutoxynonane
CID 89440038
2,2-dimethylhexane
CID 169424592
4,4-dipentoxytridecane
CID 150402661
3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane
CID 139956870
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol
CID 139970440
azane;2,2-dimethylhexane
CID 161105081

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane?
The IUPAC name of 4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane (CID 139956857) is 4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane.
What is the SMILES notation for 4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane?
The canonical SMILES for 4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane is CCCCC(CCC)(OOC(C)(C)C(C)(C)C)OOC(C)(C)C(C)(C)C.
What is the InChIKey of 4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane?
The InChIKey is KRNXUDJNFFBPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O4/c1-13-15-17-22(16-14-2,25-23-20(9,10)18(3,4)5)26-24-21(11,12)19(6,7)8/h13-17H2,1-12H3.
What are the key properties of 4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane?
4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane has a molecular weight of 374.61 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane is sourced from PubChem (CID 139956857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).