2-(2-methoxypropan-2-ylperoxy)ethylbenzene

C12H18O3 — CID 10987532

IUPAC2-(2-methoxypropan-2-ylperoxy)ethylbenzene
SMILESCOC(C)(C)OOCCc1ccccc1
InChIInChI=1S/C12H18O3/c1-12(2,13-3)15-14-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyLKGZRPQXWJTDDG-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.56
Rot. Bonds6

About 2-(2-methoxypropan-2-ylperoxy)ethylbenzene

2-(2-methoxypropan-2-ylperoxy)ethylbenzene (PubChem CID 10987532) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(2-methoxypropan-2-ylperoxy)ethylbenzene.

Molecular Properties

Compound Name2-(2-methoxypropan-2-ylperoxy)ethylbenzene
PubChem CID10987532
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(2-methoxypropan-2-ylperoxy)ethylbenzene
SMILESCOC(C)(C)OOCCc1ccccc1
InChIInChI=1S/C12H18O3/c1-12(2,13-3)15-14-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyLKGZRPQXWJTDDG-UHFFFAOYSA-N
XLogP2.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxypropan-2-ylperoxy)ethylbenzene?
The IUPAC name of 2-(2-methoxypropan-2-ylperoxy)ethylbenzene (CID 10987532) is 2-(2-methoxypropan-2-ylperoxy)ethylbenzene.
What is the SMILES notation for 2-(2-methoxypropan-2-ylperoxy)ethylbenzene?
The canonical SMILES for 2-(2-methoxypropan-2-ylperoxy)ethylbenzene is COC(C)(C)OOCCc1ccccc1.
What is the InChIKey of 2-(2-methoxypropan-2-ylperoxy)ethylbenzene?
The InChIKey is LKGZRPQXWJTDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2,13-3)15-14-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of 2-(2-methoxypropan-2-ylperoxy)ethylbenzene?
2-(2-methoxypropan-2-ylperoxy)ethylbenzene has a molecular weight of 210.27 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxypropan-2-ylperoxy)ethylbenzene is sourced from PubChem (CID 10987532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).