1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene

C16H24O2 — CID 10879475

IUPAC1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(C(C)(C)OOC(C)(C)C)c1
InChIInChI=1S/C16H24O2/c1-12(2)13-9-8-10-14(11-13)16(6,7)18-17-15(3,4)5/h8-11H,1H2,2-7H3
InChIKeyUPJJAYDKTWNELO-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.70
Rot. Bonds4

About 1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene

1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene (PubChem CID 10879475) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene
PubChem CID10879475
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(C(C)(C)OOC(C)(C)C)c1
InChIInChI=1S/C16H24O2/c1-12(2)13-9-8-10-14(11-13)16(6,7)18-17-15(3,4)5/h8-11H,1H2,2-7H3
InChIKeyUPJJAYDKTWNELO-UHFFFAOYSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.70
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-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene 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-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene?
The IUPAC name of 1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene (CID 10879475) is 1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene is C=C(C)c1cccc(C(C)(C)OOC(C)(C)C)c1.
What is the InChIKey of 1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene?
The InChIKey is UPJJAYDKTWNELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(2)13-9-8-10-14(11-13)16(6,7)18-17-15(3,4)5/h8-11H,1H2,2-7H3.
What are the key properties of 1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene?
1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene has a molecular weight of 248.37 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene is sourced from PubChem (CID 10879475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).