2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione

C16H18O4 — CID 168598319

IUPAC2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCCCc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H18O4/c1-4-5-11-6-8-12(9-7-11)10-13-14(17)19-16(2,3)20-15(13)18/h6-10H,4-5H2,1-3H3
InChIKeyGMHVOYXGDTVUMJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.86
Rot. Bonds3

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

2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168598319) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168598319
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCCCc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H18O4/c1-4-5-11-6-8-12(9-7-11)10-13-14(17)19-16(2,3)20-15(13)18/h6-10H,4-5H2,1-3H3
InChIKeyGMHVOYXGDTVUMJ-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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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Related Compounds

5-[[4-[[butyl(ethyl)amino]methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598020
5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930
5-benzylidene-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione
CID 11975726
5-[[4-[(3,5-difluorophenoxy)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597979
5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598141
4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 159254163
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 71306554
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598695
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234
5-[(3-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione (CID 168598319) is 2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione is CCCc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is GMHVOYXGDTVUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-4-5-11-6-8-12(9-7-11)10-13-14(17)19-16(2,3)20-15(13)18/h6-10H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 274.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).