5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C22H22O4 — CID 44543508

IUPAC5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=Cc1ccc(CC2(Cc3ccccc3)C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C22H22O4/c1-4-16-10-12-18(13-11-16)15-22(14-17-8-6-5-7-9-17)19(23)25-21(2,3)26-20(22)24/h4-13H,1,14-15H2,2-3H3
InChIKeyLUZLBBDAXCGDSP-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.94
Rot. Bonds5

About 5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 44543508) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID44543508
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=Cc1ccc(CC2(Cc3ccccc3)C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C22H22O4/c1-4-16-10-12-18(13-11-16)15-22(14-17-8-6-5-7-9-17)19(23)25-21(2,3)26-20(22)24/h4-13H,1,14-15H2,2-3H3
InChIKeyLUZLBBDAXCGDSP-UHFFFAOYSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione 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 5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 44543508) is 5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is C=Cc1ccc(CC2(Cc3ccccc3)C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is LUZLBBDAXCGDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-4-16-10-12-18(13-11-16)15-22(14-17-8-6-5-7-9-17)19(23)25-21(2,3)26-20(22)24/h4-13H,1,14-15H2,2-3H3.
What are the key properties of 5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 350.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 44543508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).