1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene

C16H24O2 — CID 118064670

IUPAC1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(C(C)COOC(C)(C)C)cc1
InChIInChI=1S/C16H24O2/c1-12(2)14-7-9-15(10-8-14)13(3)11-17-18-16(4,5)6/h7-10,13H,1,11H2,2-6H3
InChIKeyLDLXQPXZWHZUEZ-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.57
Rot. Bonds5

About 1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene

1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene (PubChem CID 118064670) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene
PubChem CID118064670
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(C(C)COOC(C)(C)C)cc1
InChIInChI=1S/C16H24O2/c1-12(2)14-7-9-15(10-8-14)13(3)11-17-18-16(4,5)6/h7-10,13H,1,11H2,2-6H3
InChIKeyLDLXQPXZWHZUEZ-UHFFFAOYSA-N
XLogP4.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.57
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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Related Compounds

[4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone
CID 88515487
1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene
CID 135153870
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate
CID 118509259
1-prop-1-en-2-yl-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 90871361
(2-methylpropan-2-yl)oxymethyl-phenyl-(4-prop-1-en-2-ylphenyl)silane
CID 123674816
1-prop-1-en-2-yl-4-[1-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 139750632
1,3-bis(prop-1-en-2-yl)benzene;2-tert-butylperoxy-2-methylpropane
CID 175999840
1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone
CID 125477987
1-heptan-4-yl-4-prop-1-en-2-ylbenzene
CID 144559861
1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 10176333
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
1-(2-methylbutan-2-yloxy)-4-prop-1-en-2-ylbenzene
CID 22336719

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene?
The IUPAC name of 1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene (CID 118064670) is 1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene is C=C(C)c1ccc(C(C)COOC(C)(C)C)cc1.
What is the InChIKey of 1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene?
The InChIKey is LDLXQPXZWHZUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(2)14-7-9-15(10-8-14)13(3)11-17-18-16(4,5)6/h7-10,13H,1,11H2,2-6H3.
What are the key properties of 1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene?
1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene has a molecular weight of 248.37 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene is sourced from PubChem (CID 118064670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).