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

C19H20O3 — CID 10236457

IUPAC3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane
SMILESC=C(c1ccc(-c2ccccc2)cc1)C1COC(C)(C)OO1
InChIInChI=1S/C19H20O3/c1-14(18-13-20-19(2,3)22-21-18)15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18H,1,13H2,2-3H3
InChIKeyJSTMVUSMVCDADJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.45
Rot. Bonds3

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

3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane (PubChem CID 10236457) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane.

Molecular Properties

Compound Name3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane
PubChem CID10236457
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane
SMILESC=C(c1ccc(-c2ccccc2)cc1)C1COC(C)(C)OO1
InChIInChI=1S/C19H20O3/c1-14(18-13-20-19(2,3)22-21-18)15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18H,1,13H2,2-3H3
InChIKeyJSTMVUSMVCDADJ-UHFFFAOYSA-N
XLogP4.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane?
The IUPAC name of 3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane (CID 10236457) is 3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane.
What is the SMILES notation for 3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane?
The canonical SMILES for 3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane is C=C(c1ccc(-c2ccccc2)cc1)C1COC(C)(C)OO1.
What is the InChIKey of 3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane?
The InChIKey is JSTMVUSMVCDADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-14(18-13-20-19(2,3)22-21-18)15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18H,1,13H2,2-3H3.
What are the key properties of 3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane?
3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane has a molecular weight of 296.37 g/mol, XLogP of 4.45, 3 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-(4-phenylphenyl)ethenyl]-1,2,4-trioxane is sourced from PubChem (CID 10236457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).