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

C15H16O4 — CID 71405296

IUPAC2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C)cc1
InChIInChI=1S/C15H16O4/c1-9-5-7-11(8-6-9)10(2)12-13(16)18-15(3,4)19-14(12)17/h5-8H,1-4H3
InChIKeyBFQATGVHRHWRCG-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.60
Rot. Bonds1

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

2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione (PubChem CID 71405296) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
PubChem CID71405296
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C)cc1
InChIInChI=1S/C15H16O4/c1-9-5-7-11(8-6-9)10(2)12-13(16)18-15(3,4)19-14(12)17/h5-8H,1-4H3
InChIKeyBFQATGVHRHWRCG-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 44550174
(3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
CID 101495100
2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione
CID 44550056
(3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione
CID 11437393
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599696
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599704
5-(2-fluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54708039
5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 15535898
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
4-hydroxy-2,2-dimethyl-N'-(4-methylphenyl)-6-oxo-1,3-dioxine-5-carboximidamide
CID 137092282
5-[1-(4-chlorophenyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 86234246
5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 6273003

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione (CID 71405296) is 2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione is CC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C)cc1.
What is the InChIKey of 2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione?
The InChIKey is BFQATGVHRHWRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-9-5-7-11(8-6-9)10(2)12-13(16)18-15(3,4)19-14(12)17/h5-8H,1-4H3.
What are the key properties of 2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione has a molecular weight of 260.29 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 71405296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).