2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane

C24H50O4 — CID 20547385

IUPAC2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane
SMILESCCCC(OOC(C)(C)CCC(C)(C)OOC(CCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H50O4/c1-13-15-19(21(3,4)5)25-27-23(9,10)17-18-24(11,12)28-26-20(16-14-2)22(6,7)8/h19-20H,13-18H2,1-12H3
InChIKeyQHTSDRNRHRCUAQ-UHFFFAOYSA-N
MW402.66 g/mol
LogP7.65
Rot. Bonds13

About 2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane

2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane (PubChem CID 20547385) has the molecular formula C24H50O4 and a molecular weight of 402.66 g/mol. Its IUPAC name is 2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane.

Molecular Properties

Compound Name2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane
PubChem CID20547385
Molecular FormulaC24H50O4
Molecular Weight402.66 g/mol
Exact Mass402.37
IUPAC Name2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane
SMILESCCCC(OOC(C)(C)CCC(C)(C)OOC(CCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H50O4/c1-13-15-19(21(3,4)5)25-27-23(9,10)17-18-24(11,12)28-26-20(16-14-2)22(6,7)8/h19-20H,13-18H2,1-12H3
InChIKeyQHTSDRNRHRCUAQ-UHFFFAOYSA-N
XLogP7.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane?
The IUPAC name of 2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane (CID 20547385) is 2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane.
What is the SMILES notation for 2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane?
The canonical SMILES for 2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane is CCCC(OOC(C)(C)CCC(C)(C)OOC(CCC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane?
The InChIKey is QHTSDRNRHRCUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O4/c1-13-15-19(21(3,4)5)25-27-23(9,10)17-18-24(11,12)28-26-20(16-14-2)22(6,7)8/h19-20H,13-18H2,1-12H3.
What are the key properties of 2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane?
2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane has a molecular weight of 402.66 g/mol, XLogP of 7.65, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,2-dimethylhexan-3-ylperoxy)-2,5-dimethylhexane is sourced from PubChem (CID 20547385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).