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

C17H27NO4 — CID 154691708

IUPAC5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCN(/C=C/C=C1C(=O)OC(C)(C)OC1=O)CCCC
InChIInChI=1S/C17H27NO4/c1-5-7-11-18(12-8-6-2)13-9-10-14-15(19)21-17(3,4)22-16(14)20/h9-10,13H,5-8,11-12H2,1-4H3/b13-9+
InChIKeyQPXOYOFUSGHIGI-UKTHLTGXSA-N
MW309.41 g/mol
LogP3.16
Rot. Bonds8

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

5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 154691708) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID154691708
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCN(/C=C/C=C1C(=O)OC(C)(C)OC1=O)CCCC
InChIInChI=1S/C17H27NO4/c1-5-7-11-18(12-8-6-2)13-9-10-14-15(19)21-17(3,4)22-16(14)20/h9-10,13H,5-8,11-12H2,1-4H3/b13-9+
InChIKeyQPXOYOFUSGHIGI-UKTHLTGXSA-N
XLogP3.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 154691708) is 5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCN(/C=C/C=C1C(=O)OC(C)(C)OC1=O)CCCC.
What is the InChIKey of 5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QPXOYOFUSGHIGI-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H27NO4/c1-5-7-11-18(12-8-6-2)13-9-10-14-15(19)21-17(3,4)22-16(14)20/h9-10,13H,5-8,11-12H2,1-4H3/b13-9+.
What are the key properties of 5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 309.41 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(dibutylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 154691708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).