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

C16H23NO8 — CID 158355472

IUPAC5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)N(C)C.CC1(C)OC(=O)CC(=O)O1
InChIInChI=1S/C10H15NO4.C6H8O4/c1-6(11(4)5)7-8(12)14-10(2,3)15-9(7)13;1-6(2)9-4(7)3-5(8)10-6/h1-5H3;3H2,1-2H3
InChIKeyGSUYGHUPCJQMRK-UHFFFAOYSA-N
MW357.36 g/mol
LogP0.87
Rot. Bonds1

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

5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 158355472) has the molecular formula C16H23NO8 and a molecular weight of 357.36 g/mol. Its IUPAC name is 5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID158355472
Molecular FormulaC16H23NO8
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)N(C)C.CC1(C)OC(=O)CC(=O)O1
InChIInChI=1S/C10H15NO4.C6H8O4/c1-6(11(4)5)7-8(12)14-10(2,3)15-9(7)13;1-6(2)9-4(7)3-5(8)10-6/h1-5H3;3H2,1-2H3
InChIKeyGSUYGHUPCJQMRK-UHFFFAOYSA-N
XLogP0.87
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

Related Compounds

2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 129105041
4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-4-hydroxybutanoic acid
CID 140546317
5-[dimethylamino-(pyridin-4-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102596919
5-(2-fluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54708039
(2,2-dimethyl-6-oxo-1,3-dioxan-4-ylidene)oxidanium
CID 147724885
5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2751156
2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
CID 71405296
CID 11296096
CID 11296096
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
5-(1-amino-4-chlorobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 12657483
4,4-dimethoxybutan-2-one;2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-5-[(E)-4-pyrrolidin-1-ylbut-3-en-2-ylidene]-1,3-dioxane-4,6-dione;pyrrolidine
CID 161079247
2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione
CID 101415621

Frequently Asked Questions

What is the IUPAC name of 5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione (CID 158355472) is 5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione is CC(=C1C(=O)OC(C)(C)OC1=O)N(C)C.CC1(C)OC(=O)CC(=O)O1.
What is the InChIKey of 5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GSUYGHUPCJQMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4.C6H8O4/c1-6(11(4)5)7-8(12)14-10(2,3)15-9(7)13;1-6(2)9-4(7)3-5(8)10-6/h1-5H3;3H2,1-2H3.
What are the key properties of 5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 357.36 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(dimethylamino)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 158355472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).