2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane

C7H14O3 — CID 134896096

IUPAC2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane
SMILESCC1(C)OC1(C)CCOO
InChIInChI=1S/C7H14O3/c1-6(2)7(3,10-6)4-5-9-8/h8H,4-5H2,1-3H3
InChIKeyXMZJKCNDAFWVGS-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.43
Rot. Bonds3

About 2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane

2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane (PubChem CID 134896096) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane.

Molecular Properties

Compound Name2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane
PubChem CID134896096
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane
SMILESCC1(C)OC1(C)CCOO
InChIInChI=1S/C7H14O3/c1-6(2)7(3,10-6)4-5-9-8/h8H,4-5H2,1-3H3
InChIKeyXMZJKCNDAFWVGS-UHFFFAOYSA-N
XLogP1.43
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.43
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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Related Compounds

3-(2-Methoxyethyl)-2,2-dimethyloxirane
CID 59936423
2,2-Dimethyl-1,6-dioxaspiro[2.5]octane
CID 90800118
4-Methyl-1,6-dioxaspiro[2.5]octane
CID 129254304

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane?
The IUPAC name of 2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane (CID 134896096) is 2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane.
What is the SMILES notation for 2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane?
The canonical SMILES for 2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane is CC1(C)OC1(C)CCOO.
What is the InChIKey of 2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane?
The InChIKey is XMZJKCNDAFWVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-6(2)7(3,10-6)4-5-9-8/h8H,4-5H2,1-3H3.
What are the key properties of 2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane?
2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane has a molecular weight of 146.19 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroperoxyethyl)-2,3,3-trimethyloxirane is sourced from PubChem (CID 134896096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).