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

C22H28O4 — CID 44573810

IUPAC3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane
SMILESCCCCc1ccc(C2OOC(c3ccc(CCCC)cc3)OO2)cc1
InChIInChI=1S/C22H28O4/c1-3-5-7-17-9-13-19(14-10-17)21-23-25-22(26-24-21)20-15-11-18(12-16-20)8-6-4-2/h9-16,21-22H,3-8H2,1-2H3
InChIKeyWVUJZJODHNFTRD-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.98
Rot. Bonds8

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

3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane (PubChem CID 44573810) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane.

Molecular Properties

Compound Name3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane
PubChem CID44573810
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane
SMILESCCCCc1ccc(C2OOC(c3ccc(CCCC)cc3)OO2)cc1
InChIInChI=1S/C22H28O4/c1-3-5-7-17-9-13-19(14-10-17)21-23-25-22(26-24-21)20-15-11-18(12-16-20)8-6-4-2/h9-16,21-22H,3-8H2,1-2H3
InChIKeyWVUJZJODHNFTRD-UHFFFAOYSA-N
XLogP5.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-bis(4-propylphenyl)-1,2,4,5-tetraoxane
CID 25256858
5-(4-butylphenyl)-2-phenyl-1,3-dioxane
CID 141451860
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
2-(4-butylphenyl)-4-propyl-1,3-dioxane
CID 23041362
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
CID 23041298
2-(4-butylphenyl)azetidine
CID 55273387
4-pentyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041374
3-(4-butylphenyl)pyrrolidin-2-one
CID 82127210

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane?
The IUPAC name of 3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane (CID 44573810) is 3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane.
What is the SMILES notation for 3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane?
The canonical SMILES for 3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane is CCCCc1ccc(C2OOC(c3ccc(CCCC)cc3)OO2)cc1.
What is the InChIKey of 3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane?
The InChIKey is WVUJZJODHNFTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-3-5-7-17-9-13-19(14-10-17)21-23-25-22(26-24-21)20-15-11-18(12-16-20)8-6-4-2/h9-16,21-22H,3-8H2,1-2H3.
What are the key properties of 3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane?
3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane has a molecular weight of 356.46 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane is sourced from PubChem (CID 44573810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).