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

C17H28O2 — CID 54569944

IUPAC2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(OO)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C17H28O2/c1-11(2)12-9-10-13(19-18)15(17(6,7)8)14(12)16(3,4)5/h9-11,18H,1-8H3
InChIKeyZWNPVXNNKDEEKL-UHFFFAOYSA-N
MW264.41 g/mol
LogP5.26
Rot. Bonds2

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

2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene (PubChem CID 54569944) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene
PubChem CID54569944
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(OO)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C17H28O2/c1-11(2)12-9-10-13(19-18)15(17(6,7)8)14(12)16(3,4)5/h9-11,18H,1-8H3
InChIKeyZWNPVXNNKDEEKL-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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Related Compounds

1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene
CID 22447154
2-(3-hydroperoxy-4-propan-2-ylphenyl)propan-2-ol
CID 156700199
2-tert-butyl-3-methyl-6-propan-2-ylphenol
CID 23086797
4-bromo-2-hydroperoxy-1-propan-2-ylbenzene
CID 19915594
1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene
CID 141095074
4-tert-butyl-2-(5-tert-butyl-2-propan-2-ylphenoxy)-1-propan-2-ylbenzene
CID 139682030
3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419964
2-tert-butyl-3-cyclohexyl-6-propan-2-ylphenol
CID 23325923
2-(3-methoxy-4-propan-2-ylphenyl)propan-2-ol
CID 58551068
2-tert-butyl-1-ethyl-4-propan-2-yl-3-propan-2-yloxybenzene
CID 159108769
2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene
CID 135252077
2-tert-butylperoxy-2-methylpropane;1,2-di(propan-2-yl)benzene;hydrogen peroxide
CID 172680598

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene?
The IUPAC name of 2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene (CID 54569944) is 2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene.
What is the SMILES notation for 2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene?
The canonical SMILES for 2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene is CC(C)c1ccc(OO)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene?
The InChIKey is ZWNPVXNNKDEEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-11(2)12-9-10-13(19-18)15(17(6,7)8)14(12)16(3,4)5/h9-11,18H,1-8H3.
What are the key properties of 2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene?
2,3-ditert-butyl-1-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 2,3-ditert-butyl-1-hydroperoxy-4-propan-2-ylbenzene is sourced from PubChem (CID 54569944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).