butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate

C17H22N2O4 — CID 138965796

IUPACbutyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C=C(\OC(=O)N(C)C)c1ccccn1
InChIInChI=1S/C17H22N2O4/c1-4-5-13-22-16(20)11-8-10-15(23-17(21)19(2)3)14-9-6-7-12-18-14/h6-12H,4-5,13H2,1-3H3/b11-8+,15-10-
InChIKeyFLGRBJLLOOOYQQ-WSMPZLJYSA-N
MW318.37 g/mol
LogP3.02
Rot. Bonds7

About butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate

butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate (PubChem CID 138965796) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate.

Molecular Properties

Compound Namebutyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate
PubChem CID138965796
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namebutyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C=C(\OC(=O)N(C)C)c1ccccn1
InChIInChI=1S/C17H22N2O4/c1-4-5-13-22-16(20)11-8-10-15(23-17(21)19(2)3)14-9-6-7-12-18-14/h6-12H,4-5,13H2,1-3H3/b11-8+,15-10-
InChIKeyFLGRBJLLOOOYQQ-WSMPZLJYSA-N
XLogP3.02
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate?
The IUPAC name of butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate (CID 138965796) is butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate.
What is the SMILES notation for butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate?
The canonical SMILES for butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate is CCCCOC(=O)/C=C/C=C(\OC(=O)N(C)C)c1ccccn1.
What is the InChIKey of butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate?
The InChIKey is FLGRBJLLOOOYQQ-WSMPZLJYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-5-13-22-16(20)11-8-10-15(23-17(21)19(2)3)14-9-6-7-12-18-14/h6-12H,4-5,13H2,1-3H3/b11-8+,15-10-.
What are the key properties of butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate?
butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate has a molecular weight of 318.37 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate is sourced from PubChem (CID 138965796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).