3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid

C13H15NO4 — CID 170796559

IUPAC3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid
SMILESCCOC(=O)CC=Cc1cc(C)cnc1C(=O)O
InChIInChI=1S/C13H15NO4/c1-3-18-11(15)6-4-5-10-7-9(2)8-14-12(10)13(16)17/h4-5,7-8H,3,6H2,1-2H3,(H,16,17)
InChIKeyJSFDMSLYOPDMSU-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.05
Rot. Bonds5

About 3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid

3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid (PubChem CID 170796559) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid
PubChem CID170796559
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid
SMILESCCOC(=O)CC=Cc1cc(C)cnc1C(=O)O
InChIInChI=1S/C13H15NO4/c1-3-18-11(15)6-4-5-10-7-9(2)8-14-12(10)13(16)17/h4-5,7-8H,3,6H2,1-2H3,(H,16,17)
InChIKeyJSFDMSLYOPDMSU-UHFFFAOYSA-N
XLogP2.05
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 169480663
5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170496168
6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796539
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
CID 170795863
ethyl 4-(6-fluoro-4-methyl-3-pyridinyl)but-3-enoate
CID 170795829
6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796204
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate
CID 170797160
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate
CID 170795536
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid
CID 171897836

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid (CID 170796559) is 3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid is CCOC(=O)CC=Cc1cc(C)cnc1C(=O)O.
What is the InChIKey of 3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid?
The InChIKey is JSFDMSLYOPDMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-18-11(15)6-4-5-10-7-9(2)8-14-12(10)13(16)17/h4-5,7-8H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid?
3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 170796559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).