1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene

C21H28O2 — CID 3085518

IUPAC1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(C)(C)OOC(C)(C)c2ccccc2)cc1
InChIInChI=1S/C21H28O2/c1-16(2)17-12-14-19(15-13-17)21(5,6)23-22-20(3,4)18-10-8-7-9-11-18/h7-16H,1-6H3
InChIKeyXEFAUYWDKZORII-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.93
Rot. Bonds6

About 1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene

1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene (PubChem CID 3085518) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene
PubChem CID3085518
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(C)(C)OOC(C)(C)c2ccccc2)cc1
InChIInChI=1S/C21H28O2/c1-16(2)17-12-14-19(15-13-17)21(5,6)23-22-20(3,4)18-10-8-7-9-11-18/h7-16H,1-6H3
InChIKeyXEFAUYWDKZORII-UHFFFAOYSA-N
XLogP5.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.93
H-Bond Donors ≤ 50
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-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene (CID 3085518) is 1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene is CC(C)c1ccc(C(C)(C)OOC(C)(C)c2ccccc2)cc1.
What is the InChIKey of 1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene?
The InChIKey is XEFAUYWDKZORII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-16(2)17-12-14-19(15-13-17)21(5,6)23-22-20(3,4)18-10-8-7-9-11-18/h7-16H,1-6H3.
What are the key properties of 1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene?
1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene has a molecular weight of 312.45 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]-4-propan-2-ylbenzene is sourced from PubChem (CID 3085518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).