3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane

C12H16O6 — CID 134928783

IUPAC3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane
SMILESCC(C)(OC(OO)c1ccccc1)C1OCOO1
InChIInChI=1S/C12H16O6/c1-12(2,11-14-8-15-18-11)16-10(17-13)9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3
InChIKeyXKVMDOPRXAGBRX-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.23
Rot. Bonds5

About 3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane

3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane (PubChem CID 134928783) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane.

Molecular Properties

Compound Name3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane
PubChem CID134928783
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane
SMILESCC(C)(OC(OO)c1ccccc1)C1OCOO1
InChIInChI=1S/C12H16O6/c1-12(2,11-14-8-15-18-11)16-10(17-13)9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3
InChIKeyXKVMDOPRXAGBRX-UHFFFAOYSA-N
XLogP2.23
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane?
The IUPAC name of 3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane (CID 134928783) is 3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane.
What is the SMILES notation for 3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane?
The canonical SMILES for 3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane is CC(C)(OC(OO)c1ccccc1)C1OCOO1.
What is the InChIKey of 3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane?
The InChIKey is XKVMDOPRXAGBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-12(2,11-14-8-15-18-11)16-10(17-13)9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3.
What are the key properties of 3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane?
3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane has a molecular weight of 256.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[hydroperoxy(phenyl)methoxy]propan-2-yl]-1,2,4-trioxolane is sourced from PubChem (CID 134928783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).