6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane

C13H14Cl2O3 — CID 166627232

IUPAC6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
SMILESC=C(c1ccc(Cl)cc1Cl)C1COC(C)(C)OO1
InChIInChI=1S/C13H14Cl2O3/c1-8(10-5-4-9(14)6-11(10)15)12-7-16-13(2,3)18-17-12/h4-6,12H,1,7H2,2-3H3
InChIKeyWQFYBNRDNYOGDQ-UHFFFAOYSA-N
MW289.16 g/mol
LogP4.09
Rot. Bonds2

About 6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane

6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane (PubChem CID 166627232) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is 6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane.

Molecular Properties

Compound Name6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
PubChem CID166627232
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Name6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
SMILESC=C(c1ccc(Cl)cc1Cl)C1COC(C)(C)OO1
InChIInChI=1S/C13H14Cl2O3/c1-8(10-5-4-9(14)6-11(10)15)12-7-16-13(2,3)18-17-12/h4-6,12H,1,7H2,2-3H3
InChIKeyWQFYBNRDNYOGDQ-UHFFFAOYSA-N
XLogP4.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The IUPAC name of 6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane (CID 166627232) is 6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane.
What is the SMILES notation for 6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The canonical SMILES for 6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane is C=C(c1ccc(Cl)cc1Cl)C1COC(C)(C)OO1.
What is the InChIKey of 6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The InChIKey is WQFYBNRDNYOGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c1-8(10-5-4-9(14)6-11(10)15)12-7-16-13(2,3)18-17-12/h4-6,12H,1,7H2,2-3H3.
What are the key properties of 6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane has a molecular weight of 289.16 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane is sourced from PubChem (CID 166627232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).