1-tert-butylperoxyethylbenzene

C12H18O2 — CID 12827643

IUPAC1-tert-butylperoxyethylbenzene
SMILESCC(OOC(C)(C)C)c1ccccc1
InChIInChI=1S/C12H18O2/c1-10(13-14-12(2,3)4)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyLGISTUGDDYYLIJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.49
Rot. Bonds3

About 1-tert-butylperoxyethylbenzene

1-tert-butylperoxyethylbenzene (PubChem CID 12827643) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-tert-butylperoxyethylbenzene.

Molecular Properties

Compound Name1-tert-butylperoxyethylbenzene
PubChem CID12827643
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-tert-butylperoxyethylbenzene
SMILESCC(OOC(C)(C)C)c1ccccc1
InChIInChI=1S/C12H18O2/c1-10(13-14-12(2,3)4)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyLGISTUGDDYYLIJ-UHFFFAOYSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.49
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'}

Analyze 1-tert-butylperoxyethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxyethylbenzene?
The IUPAC name of 1-tert-butylperoxyethylbenzene (CID 12827643) is 1-tert-butylperoxyethylbenzene.
What is the SMILES notation for 1-tert-butylperoxyethylbenzene?
The canonical SMILES for 1-tert-butylperoxyethylbenzene is CC(OOC(C)(C)C)c1ccccc1.
What is the InChIKey of 1-tert-butylperoxyethylbenzene?
The InChIKey is LGISTUGDDYYLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-10(13-14-12(2,3)4)11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of 1-tert-butylperoxyethylbenzene?
1-tert-butylperoxyethylbenzene has a molecular weight of 194.27 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxyethylbenzene is sourced from PubChem (CID 12827643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).