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

C18H20O4 — CID 44517676

IUPAC3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane
SMILESCCc1ccc(C2OOC(c3ccc(CC)cc3)OO2)cc1
InChIInChI=1S/C18H20O4/c1-3-13-5-9-15(10-6-13)17-19-21-18(22-20-17)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3
InChIKeyNELPVNWBUHVIPA-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.42
Rot. Bonds4

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

3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane (PubChem CID 44517676) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane.

Molecular Properties

Compound Name3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane
PubChem CID44517676
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane
SMILESCCc1ccc(C2OOC(c3ccc(CC)cc3)OO2)cc1
InChIInChI=1S/C18H20O4/c1-3-13-5-9-15(10-6-13)17-19-21-18(22-20-17)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3
InChIKeyNELPVNWBUHVIPA-UHFFFAOYSA-N
XLogP4.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.42
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(4-ethylphenyl)-1,2,4,5-tetraoxane?
The IUPAC name of 3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane (CID 44517676) is 3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane.
What is the SMILES notation for 3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane?
The canonical SMILES for 3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane is CCc1ccc(C2OOC(c3ccc(CC)cc3)OO2)cc1.
What is the InChIKey of 3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane?
The InChIKey is NELPVNWBUHVIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-13-5-9-15(10-6-13)17-19-21-18(22-20-17)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3.
What are the key properties of 3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane?
3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane has a molecular weight of 300.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-ethylphenyl)-1,2,4,5-tetraoxane is sourced from PubChem (CID 44517676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).