3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane

C16H16O4 — CID 25110738

IUPAC3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane
SMILESCc1cccc(C2OOC(c3cccc(C)c3)OO2)c1
InChIInChI=1S/C16H16O4/c1-11-5-3-7-13(9-11)15-17-19-16(20-18-15)14-8-4-6-12(2)10-14/h3-10,15-16H,1-2H3
InChIKeyOUIHKXSNMXDKLA-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.91
Rot. Bonds2

About 3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane

3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane (PubChem CID 25110738) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane.

Molecular Properties

Compound Name3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane
PubChem CID25110738
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane
SMILESCc1cccc(C2OOC(c3cccc(C)c3)OO2)c1
InChIInChI=1S/C16H16O4/c1-11-5-3-7-13(9-11)15-17-19-16(20-18-15)14-8-4-6-12(2)10-14/h3-10,15-16H,1-2H3
InChIKeyOUIHKXSNMXDKLA-UHFFFAOYSA-N
XLogP3.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane?
The IUPAC name of 3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane (CID 25110738) is 3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane.
What is the SMILES notation for 3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane?
The canonical SMILES for 3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane is Cc1cccc(C2OOC(c3cccc(C)c3)OO2)c1.
What is the InChIKey of 3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane?
The InChIKey is OUIHKXSNMXDKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-11-5-3-7-13(9-11)15-17-19-16(20-18-15)14-8-4-6-12(2)10-14/h3-10,15-16H,1-2H3.
What are the key properties of 3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane?
3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane has a molecular weight of 272.30 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3-methylphenyl)-1,2,4,5-tetraoxane is sourced from PubChem (CID 25110738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).