5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H21NO6 — CID 137478840

IUPAC5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=C(C)C(=O)CN(C)/C=C/C=C(\O)C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H21NO6/c1-11(2)14(20)10-18(5)8-6-7-12(19)9-13-15(21)23-17(3,4)24-16(13)22/h6-9,19H,1,10H2,2-5H3/b8-6+,12-7-
InChIKeyZAOWRGFIWOOZSR-CAQHWUKGSA-N
MW335.36 g/mol
LogP1.78
Rot. Bonds6

About 5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 137478840) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID137478840
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=C(C)C(=O)CN(C)/C=C/C=C(\O)C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H21NO6/c1-11(2)14(20)10-18(5)8-6-7-12(19)9-13-15(21)23-17(3,4)24-16(13)22/h6-9,19H,1,10H2,2-5H3/b8-6+,12-7-
InChIKeyZAOWRGFIWOOZSR-CAQHWUKGSA-N
XLogP1.78
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 137478840) is 5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is C=C(C)C(=O)CN(C)/C=C/C=C(\O)C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ZAOWRGFIWOOZSR-CAQHWUKGSA-N. The full InChI is InChI=1S/C17H21NO6/c1-11(2)14(20)10-18(5)8-6-7-12(19)9-13-15(21)23-17(3,4)24-16(13)22/h6-9,19H,1,10H2,2-5H3/b8-6+,12-7-.
What are the key properties of 5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 335.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4E)-2-hydroxy-5-[methyl-(3-methyl-2-oxobut-3-enyl)amino]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 137478840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).