ChemFOnt: Showing chemical card for 4-(3-Pyridyl)-3-butenoic acid (CFc000001100)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:45:39 UTC

Chemfont ID

CFc000001100

Molecule Identification

Common Name

4-(3-Pyridyl)-3-butenoic acid

Definition

This compound is a reactant in the pathways: nicotine degradation II and nicotine degradation III, where it is converted into 4-(3-pyridyl)-butanoate. This is one of the hypothesized intermediate reactions of nicotine being converted to 3-pyridylacetate. (BioCyc) This compound is likely associated with nicotine accumulation disorders.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(3-Pyridyl)-3-butenoate	Generator
(3E)-4-(Pyridin-3-yl)but-3-enoate	Generator, HMDB

Chemical Formula

C₉H₉NO₂

Average Molecular Weight

163.1733

Monoisotopic Molecular Weight

163.063328537

IUPAC Name

(3E)-4-(pyridin-3-yl)but-3-enoic acid

Traditional Name

4-(3-pyridyl)-3-butenoic acid

CAS Registry Number

None

SMILES

OC(=O)C\C=C\C1=CN=CC=C1

InChI Identifier

InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1+

InChI Key

MHVJWSPYMHAALE-HNQUOIGGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0001424)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.5 g/L	ALOGPS
logP	1.08	ALOGPS
logP	0.11	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.53 m³·mol⁻¹	ChemAxon
Polarizability	16.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0001424

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022615

KNApSAcK ID

Not Available

Chemspider ID

17216119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6236

PubChem Compound

5478892

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(3-Pyridyl)-3-butenoic acid (CFc000001100)

MOL for CFc000001100 (4-(3-Pyridyl)-3-butenoic acid)

3D MOL for CFc000001100 (4-(3-Pyridyl)-3-butenoic acid)

3D SDF for CFc000001100 (4-(3-Pyridyl)-3-butenoic acid)

3D-SDF for CFc000001100 (4-(3-Pyridyl)-3-butenoic acid)

PDB for CFc000001100 (4-(3-Pyridyl)-3-butenoic acid)

3D PDB for CFc000001100 (4-(3-Pyridyl)-3-butenoic acid)

SMILES for CFc000001100 (4-(3-Pyridyl)-3-butenoic acid)

INCHI for CFc000001100 (4-(3-Pyridyl)-3-butenoic acid)

Structure for CFc000001100 (4-(3-Pyridyl)-3-butenoic acid)

3D Structure for CFc000001100 (4-(3-Pyridyl)-3-butenoic acid)