2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane

C19H28O2 — CID 13130746

IUPAC2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
SMILESC=Cc1ccc(C2OCC(CCCCCCC)CO2)cc1
InChIInChI=1S/C19H28O2/c1-3-5-6-7-8-9-17-14-20-19(21-15-17)18-12-10-16(4-2)11-13-18/h4,10-13,17,19H,2-3,5-9,14-15H2,1H3
InChIKeyOWUIEBSUMLPULS-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.35
Rot. Bonds8

About 2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane

2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane (PubChem CID 13130746) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
PubChem CID13130746
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
SMILESC=Cc1ccc(C2OCC(CCCCCCC)CO2)cc1
InChIInChI=1S/C19H28O2/c1-3-5-6-7-8-9-17-14-20-19(21-15-17)18-12-10-16(4-2)11-13-18/h4,10-13,17,19H,2-3,5-9,14-15H2,1H3
InChIKeyOWUIEBSUMLPULS-UHFFFAOYSA-N
XLogP5.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane?
The IUPAC name of 2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane (CID 13130746) is 2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane.
What is the SMILES notation for 2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane?
The canonical SMILES for 2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane is C=Cc1ccc(C2OCC(CCCCCCC)CO2)cc1.
What is the InChIKey of 2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane?
The InChIKey is OWUIEBSUMLPULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-5-6-7-8-9-17-14-20-19(21-15-17)18-12-10-16(4-2)11-13-18/h4,10-13,17,19H,2-3,5-9,14-15H2,1H3.
What are the key properties of 2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane?
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane has a molecular weight of 288.43 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane is sourced from PubChem (CID 13130746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).