3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane

C21H28O3 — CID 143180558

IUPAC3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane
SMILESC=CC1(C2CCCC(C)C2)OCC(C)(/C=C/c2ccccc2)OO1
InChIInChI=1S/C21H28O3/c1-4-21(19-12-8-9-17(2)15-19)22-16-20(3,23-24-21)14-13-18-10-6-5-7-11-18/h4-7,10-11,13-14,17,19H,1,8-9,12,15-16H2,2-3H3/b14-13+
InChIKeyZUKLBZUHVXNKKA-BUHFOSPRSA-N
MW328.45 g/mol
LogP5.15
Rot. Bonds4

About 3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane

3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane (PubChem CID 143180558) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane.

Molecular Properties

Compound Name3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane
PubChem CID143180558
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane
SMILESC=CC1(C2CCCC(C)C2)OCC(C)(/C=C/c2ccccc2)OO1
InChIInChI=1S/C21H28O3/c1-4-21(19-12-8-9-17(2)15-19)22-16-20(3,23-24-21)14-13-18-10-6-5-7-11-18/h4-7,10-11,13-14,17,19H,1,8-9,12,15-16H2,2-3H3/b14-13+
InChIKeyZUKLBZUHVXNKKA-BUHFOSPRSA-N
XLogP5.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane?
The IUPAC name of 3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane (CID 143180558) is 3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane.
What is the SMILES notation for 3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane?
The canonical SMILES for 3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane is C=CC1(C2CCCC(C)C2)OCC(C)(/C=C/c2ccccc2)OO1.
What is the InChIKey of 3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane?
The InChIKey is ZUKLBZUHVXNKKA-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H28O3/c1-4-21(19-12-8-9-17(2)15-19)22-16-20(3,23-24-21)14-13-18-10-6-5-7-11-18/h4-7,10-11,13-14,17,19H,1,8-9,12,15-16H2,2-3H3/b14-13+.
What are the key properties of 3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane?
3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane has a molecular weight of 328.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane is sourced from PubChem (CID 143180558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).