1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane

C24H50O8 — CID 54540650

IUPAC1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane
SMILESCC(C)(C)OOC(OOC(C)(C)C)C(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C24H50O8/c1-19(2,3)27-25-18(26-28-20(4,5)6)24(15,32-30-22(10,11)12)17-16-23(13,14)31-29-21(7,8)9/h18H,16-17H2,1-15H3
InChIKeyZCYDUEQJDPXWNU-UHFFFAOYSA-N
MW466.66 g/mol
LogP6.62
Rot. Bonds12

About 1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane

1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane (PubChem CID 54540650) has the molecular formula C24H50O8 and a molecular weight of 466.66 g/mol. Its IUPAC name is 1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane.

Molecular Properties

Compound Name1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane
PubChem CID54540650
Molecular FormulaC24H50O8
Molecular Weight466.66 g/mol
Exact Mass466.35
IUPAC Name1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane
SMILESCC(C)(C)OOC(OOC(C)(C)C)C(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C24H50O8/c1-19(2,3)27-25-18(26-28-20(4,5)6)24(15,32-30-22(10,11)12)17-16-23(13,14)31-29-21(7,8)9/h18H,16-17H2,1-15H3
InChIKeyZCYDUEQJDPXWNU-UHFFFAOYSA-N
XLogP6.62
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane?
The IUPAC name of 1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane (CID 54540650) is 1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane.
What is the SMILES notation for 1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane?
The canonical SMILES for 1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane is CC(C)(C)OOC(OOC(C)(C)C)C(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane?
The InChIKey is ZCYDUEQJDPXWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O8/c1-19(2,3)27-25-18(26-28-20(4,5)6)24(15,32-30-22(10,11)12)17-16-23(13,14)31-29-21(7,8)9/h18H,16-17H2,1-15H3.
What are the key properties of 1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane?
1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane has a molecular weight of 466.66 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,5-tetrakis(tert-butylperoxy)-2,5-dimethylhexane is sourced from PubChem (CID 54540650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).