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

C13H13Cl3O3 — CID 166631711

IUPAC3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane
SMILESC=C(c1ccc(Cl)c(Cl)c1Cl)C1COC(C)(C)OO1
InChIInChI=1S/C13H13Cl3O3/c1-7(10-6-17-13(2,3)19-18-10)8-4-5-9(14)12(16)11(8)15/h4-5,10H,1,6H2,2-3H3
InChIKeyKHUXUWWIGZECQZ-UHFFFAOYSA-N
MW323.60 g/mol
LogP4.74
Rot. Bonds2

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

3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane (PubChem CID 166631711) has the molecular formula C13H13Cl3O3 and a molecular weight of 323.60 g/mol. Its IUPAC name is 3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane.

Molecular Properties

Compound Name3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane
PubChem CID166631711
Molecular FormulaC13H13Cl3O3
Molecular Weight323.60 g/mol
Exact Mass321.99
IUPAC Name3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane
SMILESC=C(c1ccc(Cl)c(Cl)c1Cl)C1COC(C)(C)OO1
InChIInChI=1S/C13H13Cl3O3/c1-7(10-6-17-13(2,3)19-18-10)8-4-5-9(14)12(16)11(8)15/h4-5,10H,1,6H2,2-3H3
InChIKeyKHUXUWWIGZECQZ-UHFFFAOYSA-N
XLogP4.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(2,3,4-Trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 166626425
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
6-[1-(2,4-Dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
CID 166627232
6-[1-(3,4-Dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
CID 166630829
3-[1-(3,4-Dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 166631375
2-(2,4-Dichlorophenyl)-5-methyl-1,4-dioxane
CID 156025266
2-(3,4-Dichlorophenyl)-5-methyl-1,4-dioxane
CID 156025279

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane?
The IUPAC name of 3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane (CID 166631711) is 3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane.
What is the SMILES notation for 3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane?
The canonical SMILES for 3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane is C=C(c1ccc(Cl)c(Cl)c1Cl)C1COC(C)(C)OO1.
What is the InChIKey of 3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane?
The InChIKey is KHUXUWWIGZECQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3O3/c1-7(10-6-17-13(2,3)19-18-10)8-4-5-9(14)12(16)11(8)15/h4-5,10H,1,6H2,2-3H3.
What are the key properties of 3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane?
3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane has a molecular weight of 323.60 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,4-trioxane is sourced from PubChem (CID 166631711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).