2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane

C24H30O2 — CID 139780584

IUPAC2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
SMILESC=CCCCc1ccc(C2OCC(c3ccc(CCC)cc3)CO2)cc1
InChIInChI=1S/C24H30O2/c1-3-5-6-8-20-11-15-22(16-12-20)24-25-17-23(18-26-24)21-13-9-19(7-4-2)10-14-21/h3,9-16,23-24H,1,4-8,17-18H2,2H3
InChIKeyJWURUMAFNRRGJL-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.98
Rot. Bonds8

About 2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane

2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane (PubChem CID 139780584) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
PubChem CID139780584
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
SMILESC=CCCCc1ccc(C2OCC(c3ccc(CCC)cc3)CO2)cc1
InChIInChI=1S/C24H30O2/c1-3-5-6-8-20-11-15-22(16-12-20)24-25-17-23(18-26-24)21-13-9-19(7-4-2)10-14-21/h3,9-16,23-24H,1,4-8,17-18H2,2H3
InChIKeyJWURUMAFNRRGJL-UHFFFAOYSA-N
XLogP5.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane?
The IUPAC name of 2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane (CID 139780584) is 2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane?
The canonical SMILES for 2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane is C=CCCCc1ccc(C2OCC(c3ccc(CCC)cc3)CO2)cc1.
What is the InChIKey of 2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane?
The InChIKey is JWURUMAFNRRGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-3-5-6-8-20-11-15-22(16-12-20)24-25-17-23(18-26-24)21-13-9-19(7-4-2)10-14-21/h3,9-16,23-24H,1,4-8,17-18H2,2H3.
What are the key properties of 2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane?
2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane has a molecular weight of 350.50 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane is sourced from PubChem (CID 139780584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).