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

C16H18O4 — CID 44550174

IUPAC5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H18O4/c1-9-6-7-12(8-10(9)2)11(3)13-14(17)19-16(4,5)20-15(13)18/h6-8H,1-5H3
InChIKeyWMRYGESNKXMVRC-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.91
Rot. Bonds1

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

5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 44550174) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID44550174
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H18O4/c1-9-6-7-12(8-10(9)2)11(3)13-14(17)19-16(4,5)20-15(13)18/h6-8H,1-5H3
InChIKeyWMRYGESNKXMVRC-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.91
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

2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
CID 71405296
2,2-dimethyl-5-[1-[4-tri(propan-2-yl)silyloxyphenyl]ethylidene]-1,3-dioxane-4,6-dione
CID 44549817
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione
CID 44550056
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylbenzoic acid
CID 168599189
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzamide
CID 168540819
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
(E)-1-(3,4-dimethylphenyl)-N-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]ethanimine
CID 177451441
1-(3,4-dimethylphenyl)ethanone;1-(3-ethyl-4-methylphenyl)ethanone
CID 159972126
N-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5-dimethylphenyl]acetamide
CID 168537366

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 44550174) is 5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C)c(C)c1.
What is the InChIKey of 5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WMRYGESNKXMVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-9-6-7-12(8-10(9)2)11(3)13-14(17)19-16(4,5)20-15(13)18/h6-8H,1-5H3.
What are the key properties of 5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 274.32 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dimethylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 44550174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).