5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H23NO5 — CID 5192711

IUPAC5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CC(O)=CC=CN2CCCCCC2)C(=O)O1
InChIInChI=1S/C17H23NO5/c1-17(2)22-15(20)14(16(21)23-17)12-13(19)8-7-11-18-9-5-3-4-6-10-18/h7-8,11-12,19H,3-6,9-10H2,1-2H3
InChIKeyFVIXNGBENKBKNZ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.58
Rot. Bonds3

About 5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 5192711) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID5192711
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CC(O)=CC=CN2CCCCCC2)C(=O)O1
InChIInChI=1S/C17H23NO5/c1-17(2)22-15(20)14(16(21)23-17)12-13(19)8-7-11-18-9-5-3-4-6-10-18/h7-8,11-12,19H,3-6,9-10H2,1-2H3
InChIKeyFVIXNGBENKBKNZ-UHFFFAOYSA-N
XLogP2.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 5192711) is 5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CC(O)=CC=CN2CCCCCC2)C(=O)O1.
What is the InChIKey of 5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is FVIXNGBENKBKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2)22-15(20)14(16(21)23-17)12-13(19)8-7-11-18-9-5-3-4-6-10-18/h7-8,11-12,19H,3-6,9-10H2,1-2H3.
What are the key properties of 5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 321.37 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(azepan-1-yl)-2-hydroxypenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 5192711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).