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

C13H14Cl2O3 — CID 166630829

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

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

6-[1-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane (PubChem CID 166630829) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is 6-[1-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane.

Molecular Properties

Compound Name6-[1-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
PubChem CID166630829
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Name6-[1-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
SMILESC=C(c1ccc(Cl)c(Cl)c1)C1COC(C)(C)OO1
InChIInChI=1S/C13H14Cl2O3/c1-8(9-4-5-10(14)11(15)6-9)12-7-16-13(2,3)18-17-12/h4-6,12H,1,7H2,2-3H3
InChIKeyMANQBRDEBHCYNJ-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'}

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Related Compounds

8-[1-(2,3,4-Trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 166625892
6-[1-(3,4-Dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 166628500
3-[1-(2,3,4-Trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 166630715
8-[1-(3,4-Dichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 166631518
3-[1-(2,4-Dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 166632143
8-[1-(2,4-Dichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 166633234
8-[1-(4-Chlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 9993849
3-[1-(4-Chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 14784681
6-[1-(2,4-Dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
CID 166627232
3-[1-(3,4-Dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 166631375
3,3-Dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane
CID 166631711
2-(3,4-Dichlorophenyl)-2-vinyl-1,3-dioxolane
CID 383348

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The IUPAC name of 6-[1-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane (CID 166630829) is 6-[1-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane.
What is the SMILES notation for 6-[1-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The canonical SMILES for 6-[1-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane is C=C(c1ccc(Cl)c(Cl)c1)C1COC(C)(C)OO1.
What is the InChIKey of 6-[1-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The InChIKey is MANQBRDEBHCYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c1-8(9-4-5-10(14)11(15)6-9)12-7-16-13(2,3)18-17-12/h4-6,12H,1,7H2,2-3H3.
What are the key properties of 6-[1-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
6-[1-(3,4-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-(3,4-dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane is sourced from PubChem (CID 166630829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).