2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

C17H23NO2 — CID 58175144

IUPAC2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESC=CCN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)CC=C
InChIInChI=1S/C17H23NO2/c1-5-9-18(10-6-2)11-7-8-14-15(19)12-17(3,4)13-16(14)20/h5-8,11H,1-2,9-10,12-13H2,3-4H3/b11-7+
InChIKeyINXNOQARFIWIIJ-YRNVUSSQSA-N
MW273.38 g/mol
LogP3.06
Rot. Bonds6

About 2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 58175144) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID58175144
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESC=CCN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)CC=C
InChIInChI=1S/C17H23NO2/c1-5-9-18(10-6-2)11-7-8-14-15(19)12-17(3,4)13-16(14)20/h5-8,11H,1-2,9-10,12-13H2,3-4H3/b11-7+
InChIKeyINXNOQARFIWIIJ-YRNVUSSQSA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 58175144) is 2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is C=CCN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)CC=C.
What is the InChIKey of 2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is INXNOQARFIWIIJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-9-18(10-6-2)11-7-8-14-15(19)12-17(3,4)13-16(14)20/h5-8,11H,1-2,9-10,12-13H2,3-4H3/b11-7+.
What are the key properties of 2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 273.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 58175144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).