2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane

C24H50O4 — CID 21289240

IUPAC2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane
SMILESCCCCCC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)CCCCC
InChIInChI=1S/C24H50O4/c1-11-13-15-17-21(3,4)25-27-23(7,8)19-20-24(9,10)28-26-22(5,6)18-16-14-12-2/h11-20H2,1-10H3
InChIKeyUROIGDJTKKDYRS-UHFFFAOYSA-N
MW402.66 g/mol
LogP7.94
Rot. Bonds17

About 2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane

2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane (PubChem CID 21289240) has the molecular formula C24H50O4 and a molecular weight of 402.66 g/mol. Its IUPAC name is 2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane.

Molecular Properties

Compound Name2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane
PubChem CID21289240
Molecular FormulaC24H50O4
Molecular Weight402.66 g/mol
Exact Mass402.37
IUPAC Name2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane
SMILESCCCCCC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)CCCCC
InChIInChI=1S/C24H50O4/c1-11-13-15-17-21(3,4)25-27-23(7,8)19-20-24(9,10)28-26-22(5,6)18-16-14-12-2/h11-20H2,1-10H3
InChIKeyUROIGDJTKKDYRS-UHFFFAOYSA-N
XLogP7.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane?
The IUPAC name of 2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane (CID 21289240) is 2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane.
What is the SMILES notation for 2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane?
The canonical SMILES for 2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane is CCCCCC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)CCCCC.
What is the InChIKey of 2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane?
The InChIKey is UROIGDJTKKDYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O4/c1-11-13-15-17-21(3,4)25-27-23(7,8)19-20-24(9,10)28-26-22(5,6)18-16-14-12-2/h11-20H2,1-10H3.
What are the key properties of 2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane?
2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane has a molecular weight of 402.66 g/mol, XLogP of 7.94, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2,5-bis(2-methylheptan-2-ylperoxy)hexane is sourced from PubChem (CID 21289240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).