1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene

C17H28O2 — CID 22447154

IUPAC1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(C)(C)C)c(C(C)(C)C)c1OO
InChIInChI=1S/C17H28O2/c1-11(2)12-9-10-13(16(3,4)5)14(15(12)19-18)17(6,7)8/h9-11,18H,1-8H3
InChIKeyCZZYBCJWGHEXIP-UHFFFAOYSA-N
MW264.41 g/mol
LogP5.26
Rot. Bonds2

About 1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene

1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene (PubChem CID 22447154) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene
PubChem CID22447154
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(C)(C)C)c(C(C)(C)C)c1OO
InChIInChI=1S/C17H28O2/c1-11(2)12-9-10-13(16(3,4)5)14(15(12)19-18)17(6,7)8/h9-11,18H,1-8H3
InChIKeyCZZYBCJWGHEXIP-UHFFFAOYSA-N
XLogP5.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene?
The IUPAC name of 1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene (CID 22447154) is 1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene.
What is the SMILES notation for 1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene?
The canonical SMILES for 1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene is CC(C)c1ccc(C(C)(C)C)c(C(C)(C)C)c1OO.
What is the InChIKey of 1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene?
The InChIKey is CZZYBCJWGHEXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-11(2)12-9-10-13(16(3,4)5)14(15(12)19-18)17(6,7)8/h9-11,18H,1-8H3.
What are the key properties of 1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene?
1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene has a molecular weight of 264.41 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene is sourced from PubChem (CID 22447154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).