2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione

C15H14O4 — CID 1478265

IUPAC2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/C=C/c2ccccc2)C(=O)O1
InChIInChI=1S/C15H14O4/c1-15(2)18-13(16)12(14(17)19-15)10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6+
InChIKeyWYTKQBHTNPYWEO-RMKNXTFCSA-N
MW258.27 g/mol
LogP2.46
Rot. Bonds2

About 2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione (PubChem CID 1478265) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione
PubChem CID1478265
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/C=C/c2ccccc2)C(=O)O1
InChIInChI=1S/C15H14O4/c1-15(2)18-13(16)12(14(17)19-15)10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6+
InChIKeyWYTKQBHTNPYWEO-RMKNXTFCSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione (CID 1478265) is 2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C/C=C/c2ccccc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione?
The InChIKey is WYTKQBHTNPYWEO-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H14O4/c1-15(2)18-13(16)12(14(17)19-15)10-6-9-11-7-4-3-5-8-11/h3-10H,1-2H3/b9-6+.
What are the key properties of 2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione has a molecular weight of 258.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 1478265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).