2-but-2-enylperoxypropan-2-ylbenzene

C13H18O2 — CID 57128435

IUPAC2-but-2-enylperoxypropan-2-ylbenzene
SMILESCC=CCOOC(C)(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-4-5-11-14-15-13(2,3)12-9-7-6-8-10-12/h4-10H,11H2,1-3H3
InChIKeyATEQJLNDDXPBAW-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.45
Rot. Bonds5

About 2-but-2-enylperoxypropan-2-ylbenzene

2-but-2-enylperoxypropan-2-ylbenzene (PubChem CID 57128435) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-but-2-enylperoxypropan-2-ylbenzene.

Molecular Properties

Compound Name2-but-2-enylperoxypropan-2-ylbenzene
PubChem CID57128435
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-but-2-enylperoxypropan-2-ylbenzene
SMILESCC=CCOOC(C)(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-4-5-11-14-15-13(2,3)12-9-7-6-8-10-12/h4-10H,11H2,1-3H3
InChIKeyATEQJLNDDXPBAW-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethylperoxypropan-2-ylbenzene
CID 14923166
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
azane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 159050538
2-(2-phenylpropan-2-ylperoxy)ethanol
CID 13111058
but-2-enylperoxybenzene
CID 159061955
[diphenyl(2-phenylpropan-2-ylperoxy)methyl]benzene
CID 13066047
dichlorozinc;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174507938
but-2-enoxybenzene
CID 564963
cyclohexane;ethene;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174748033
1-(2-phenylpropan-2-ylperoxy)pentan-2-ol
CID 159732482
[(2R)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966368
[(2S)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966369

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enylperoxypropan-2-ylbenzene?
The IUPAC name of 2-but-2-enylperoxypropan-2-ylbenzene (CID 57128435) is 2-but-2-enylperoxypropan-2-ylbenzene.
What is the SMILES notation for 2-but-2-enylperoxypropan-2-ylbenzene?
The canonical SMILES for 2-but-2-enylperoxypropan-2-ylbenzene is CC=CCOOC(C)(C)c1ccccc1.
What is the InChIKey of 2-but-2-enylperoxypropan-2-ylbenzene?
The InChIKey is ATEQJLNDDXPBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-5-11-14-15-13(2,3)12-9-7-6-8-10-12/h4-10H,11H2,1-3H3.
What are the key properties of 2-but-2-enylperoxypropan-2-ylbenzene?
2-but-2-enylperoxypropan-2-ylbenzene has a molecular weight of 206.28 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enylperoxypropan-2-ylbenzene is sourced from PubChem (CID 57128435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).