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

C20H24O4 — CID 25256858

IUPAC3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane
SMILESCCCc1ccc(C2OOC(c3ccc(CCC)cc3)OO2)cc1
InChIInChI=1S/C20H24O4/c1-3-5-15-7-11-17(12-8-15)19-21-23-20(24-22-19)18-13-9-16(6-4-2)10-14-18/h7-14,19-20H,3-6H2,1-2H3
InChIKeyXISRMKWNKMEBJJ-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.20
Rot. Bonds6

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

3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane (PubChem CID 25256858) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane.

Molecular Properties

Compound Name3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane
PubChem CID25256858
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane
SMILESCCCc1ccc(C2OOC(c3ccc(CCC)cc3)OO2)cc1
InChIInChI=1S/C20H24O4/c1-3-5-15-7-11-17(12-8-15)19-21-23-20(24-22-19)18-13-9-16(6-4-2)10-14-18/h7-14,19-20H,3-6H2,1-2H3
InChIKeyXISRMKWNKMEBJJ-UHFFFAOYSA-N
XLogP5.20
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.20
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-propylphenyl)-1,2,4,5-tetraoxane?
The IUPAC name of 3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane (CID 25256858) is 3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane.
What is the SMILES notation for 3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane?
The canonical SMILES for 3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane is CCCc1ccc(C2OOC(c3ccc(CCC)cc3)OO2)cc1.
What is the InChIKey of 3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane?
The InChIKey is XISRMKWNKMEBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-3-5-15-7-11-17(12-8-15)19-21-23-20(24-22-19)18-13-9-16(6-4-2)10-14-18/h7-14,19-20H,3-6H2,1-2H3.
What are the key properties of 3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane?
3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane has a molecular weight of 328.41 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane is sourced from PubChem (CID 25256858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).