1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene

C27H48O6 — CID 139981308

IUPAC1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene
SMILESCC(C)(C)OOC(C)(C)c1ccc(C(C)(C)OOC(C)(C)C)c(C(C)(C)OOC(C)(C)C)c1
InChIInChI=1S/C27H48O6/c1-22(2,3)28-31-25(10,11)19-16-17-20(26(12,13)32-29-23(4,5)6)21(18-19)27(14,15)33-30-24(7,8)9/h16-18H,1-15H3
InChIKeyODJGJTGJPUFFQL-UHFFFAOYSA-N
MW468.68 g/mol
LogP7.63
Rot. Bonds9

About 1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene

1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene (PubChem CID 139981308) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is 1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene
PubChem CID139981308
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Name1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene
SMILESCC(C)(C)OOC(C)(C)c1ccc(C(C)(C)OOC(C)(C)C)c(C(C)(C)OOC(C)(C)C)c1
InChIInChI=1S/C27H48O6/c1-22(2,3)28-31-25(10,11)19-16-17-20(26(12,13)32-29-23(4,5)6)21(18-19)27(14,15)33-30-24(7,8)9/h16-18H,1-15H3
InChIKeyODJGJTGJPUFFQL-UHFFFAOYSA-N
XLogP7.63
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene?
The IUPAC name of 1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene (CID 139981308) is 1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene.
What is the SMILES notation for 1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene?
The canonical SMILES for 1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene is CC(C)(C)OOC(C)(C)c1ccc(C(C)(C)OOC(C)(C)C)c(C(C)(C)OOC(C)(C)C)c1.
What is the InChIKey of 1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene?
The InChIKey is ODJGJTGJPUFFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6/c1-22(2,3)28-31-25(10,11)19-16-17-20(26(12,13)32-29-23(4,5)6)21(18-19)27(14,15)33-30-24(7,8)9/h16-18H,1-15H3.
What are the key properties of 1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene?
1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene has a molecular weight of 468.68 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene is sourced from PubChem (CID 139981308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).