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

C16H16O4 — CID 101168718

IUPAC2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(/C=C/C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H16O4/c1-11-7-9-12(10-8-11)5-4-6-13-14(17)19-16(2,3)20-15(13)18/h4-10H,1-3H3/b5-4+
InChIKeyXWVRVDXBVBJKTK-SNAWJCMRSA-N
MW272.30 g/mol
LogP2.77
Rot. Bonds2

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

2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione (PubChem CID 101168718) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione
PubChem CID101168718
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(/C=C/C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H16O4/c1-11-7-9-12(10-8-11)5-4-6-13-14(17)19-16(2,3)20-15(13)18/h4-10H,1-3H3/b5-4+
InChIKeyXWVRVDXBVBJKTK-SNAWJCMRSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.77
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'}

Analyze 2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-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 2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione (CID 101168718) is 2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione is Cc1ccc(/C=C/C=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
The InChIKey is XWVRVDXBVBJKTK-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H16O4/c1-11-7-9-12(10-8-11)5-4-6-13-14(17)19-16(2,3)20-15(13)18/h4-10H,1-3H3/b5-4+.
What are the key properties of 2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione has a molecular weight of 272.30 g/mol, XLogP of 2.77, 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-(4-methylphenyl)prop-2-enylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 101168718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).