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

C16H18O4 — CID 59229031

IUPAC5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione
SMILESC=Cc1ccc(CC2(C)C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H18O4/c1-5-11-6-8-12(9-7-11)10-16(4)13(17)19-15(2,3)20-14(16)18/h5-9H,1,10H2,2-4H3
InChIKeyWRGXYNOXYIBSIK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.71
Rot. Bonds3

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

5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione (PubChem CID 59229031) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione
PubChem CID59229031
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione
SMILESC=Cc1ccc(CC2(C)C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H18O4/c1-5-11-6-8-12(9-7-11)10-16(4)13(17)19-15(2,3)20-14(16)18/h5-9H,1,10H2,2-4H3
InChIKeyWRGXYNOXYIBSIK-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione (CID 59229031) is 5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione is C=Cc1ccc(CC2(C)C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WRGXYNOXYIBSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-5-11-6-8-12(9-7-11)10-16(4)13(17)19-15(2,3)20-14(16)18/h5-9H,1,10H2,2-4H3.
What are the key properties of 5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione has a molecular weight of 274.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethenylphenyl)methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 59229031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).