5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H21NO5 — CID 51058701

IUPAC5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/C(O)=C/C=C/N2CCCCC2)C(=O)O1
InChIInChI=1S/C16H21NO5/c1-16(2)21-14(19)13(15(20)22-16)11-12(18)7-6-10-17-8-4-3-5-9-17/h6-7,10-11,18H,3-5,8-9H2,1-2H3/b10-6+,12-7-
InChIKeyBXTKDOZXIDWPGQ-NGSBCVAZSA-N
MW307.35 g/mol
LogP2.19
Rot. Bonds3

About 5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 51058701) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID51058701
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/C(O)=C/C=C/N2CCCCC2)C(=O)O1
InChIInChI=1S/C16H21NO5/c1-16(2)21-14(19)13(15(20)22-16)11-12(18)7-6-10-17-8-4-3-5-9-17/h6-7,10-11,18H,3-5,8-9H2,1-2H3/b10-6+,12-7-
InChIKeyBXTKDOZXIDWPGQ-NGSBCVAZSA-N
XLogP2.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.19
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-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 51058701) is 5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C/C(O)=C/C=C/N2CCCCC2)C(=O)O1.
What is the InChIKey of 5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is BXTKDOZXIDWPGQ-NGSBCVAZSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2)21-14(19)13(15(20)22-16)11-12(18)7-6-10-17-8-4-3-5-9-17/h6-7,10-11,18H,3-5,8-9H2,1-2H3/b10-6+,12-7-.
What are the key properties of 5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 307.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4E)-2-hydroxy-5-piperidin-1-ylpenta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 51058701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).