2-but-3-en-2-ylperoxypropan-2-ylbenzene

C13H18O2 — CID 23166979

IUPAC2-but-3-en-2-ylperoxypropan-2-ylbenzene
SMILESC=CC(C)OOC(C)(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-5-11(2)14-15-13(3,4)12-9-7-6-8-10-12/h5-11H,1H2,2-4H3
InChIKeyYDZSHJBDAKZNTB-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.44
Rot. Bonds5

About 2-but-3-en-2-ylperoxypropan-2-ylbenzene

2-but-3-en-2-ylperoxypropan-2-ylbenzene (PubChem CID 23166979) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-but-3-en-2-ylperoxypropan-2-ylbenzene.

Molecular Properties

Compound Name2-but-3-en-2-ylperoxypropan-2-ylbenzene
PubChem CID23166979
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-but-3-en-2-ylperoxypropan-2-ylbenzene
SMILESC=CC(C)OOC(C)(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-5-11(2)14-15-13(3,4)12-9-7-6-8-10-12/h5-11H,1H2,2-4H3
InChIKeyYDZSHJBDAKZNTB-UHFFFAOYSA-N
XLogP3.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
ethenyl-tri(propan-2-yloxy)silane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 161319985
azane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 159050538
dichlorozinc;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174507938
2-(2,3-dimethylbutan-2-ylperoxy)propan-2-ylbenzene
CID 71441209
cyclohexane;ethene;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174748033
[diphenyl(2-phenylpropan-2-ylperoxy)methyl]benzene
CID 13066047
2-(2,2-dimethylhexan-3-ylperoxy)propan-2-ylbenzene
CID 155094998
3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid
CID 54078867
1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate
CID 88658895
bis(2-phenylpropan-2-yloxy)silane
CID 173308139
2-hydroperoxypropan-2-ylbenzene;hydrochloride
CID 174888264

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-ylperoxypropan-2-ylbenzene?
The IUPAC name of 2-but-3-en-2-ylperoxypropan-2-ylbenzene (CID 23166979) is 2-but-3-en-2-ylperoxypropan-2-ylbenzene.
What is the SMILES notation for 2-but-3-en-2-ylperoxypropan-2-ylbenzene?
The canonical SMILES for 2-but-3-en-2-ylperoxypropan-2-ylbenzene is C=CC(C)OOC(C)(C)c1ccccc1.
What is the InChIKey of 2-but-3-en-2-ylperoxypropan-2-ylbenzene?
The InChIKey is YDZSHJBDAKZNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-11(2)14-15-13(3,4)12-9-7-6-8-10-12/h5-11H,1H2,2-4H3.
What are the key properties of 2-but-3-en-2-ylperoxypropan-2-ylbenzene?
2-but-3-en-2-ylperoxypropan-2-ylbenzene has a molecular weight of 206.28 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-ylperoxypropan-2-ylbenzene is sourced from PubChem (CID 23166979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).