2-hydroperoxy-2-methylpropane;2-phenyloxirane

C12H18O3 — CID 159367370

IUPAC2-hydroperoxy-2-methylpropane;2-phenyloxirane
SMILESCC(C)(C)OO.c1ccc(C2CO2)cc1
InChIInChI=1S/C8H8O.C4H10O2/c1-2-4-7(5-3-1)8-6-9-8;1-4(2,3)6-5/h1-5,8H,6H2;5H,1-3H3
InChIKeyLJHMNNQWXOZLFE-UHFFFAOYSA-N
MW210.27 g/mol
LogP3.03
Rot. Bonds1

About 2-hydroperoxy-2-methylpropane;2-phenyloxirane

2-hydroperoxy-2-methylpropane;2-phenyloxirane (PubChem CID 159367370) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-hydroperoxy-2-methylpropane;2-phenyloxirane.

Molecular Properties

Compound Name2-hydroperoxy-2-methylpropane;2-phenyloxirane
PubChem CID159367370
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-hydroperoxy-2-methylpropane;2-phenyloxirane
SMILESCC(C)(C)OO.c1ccc(C2CO2)cc1
InChIInChI=1S/C8H8O.C4H10O2/c1-2-4-7(5-3-1)8-6-9-8;1-4(2,3)6-5/h1-5,8H,6H2;5H,1-3H3
InChIKeyLJHMNNQWXOZLFE-UHFFFAOYSA-N
XLogP3.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2-methylpropane;2-phenyloxirane?
The IUPAC name of 2-hydroperoxy-2-methylpropane;2-phenyloxirane (CID 159367370) is 2-hydroperoxy-2-methylpropane;2-phenyloxirane.
What is the SMILES notation for 2-hydroperoxy-2-methylpropane;2-phenyloxirane?
The canonical SMILES for 2-hydroperoxy-2-methylpropane;2-phenyloxirane is CC(C)(C)OO.c1ccc(C2CO2)cc1.
What is the InChIKey of 2-hydroperoxy-2-methylpropane;2-phenyloxirane?
The InChIKey is LJHMNNQWXOZLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C4H10O2/c1-2-4-7(5-3-1)8-6-9-8;1-4(2,3)6-5/h1-5,8H,6H2;5H,1-3H3.
What are the key properties of 2-hydroperoxy-2-methylpropane;2-phenyloxirane?
2-hydroperoxy-2-methylpropane;2-phenyloxirane has a molecular weight of 210.27 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-methylpropane;2-phenyloxirane is sourced from PubChem (CID 159367370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).