1.0 2011-09-21 00:16:54 UTC 2025-11-19 02:42:06 UTC FDB022615 4-(3-Pyridyl)-3-butenoic acid 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. [HMDB] 4-(3-pyridyl)-3-butenoate 4-(3-pyridyl)-3-butenoic acid C9H9NO2 163.1733 163.063328537 (3E)-4-(pyridin-3-yl)but-3-enoic acid 4-(3-pyridyl)-3-butenoic acid OC(=O)C\C=C\C1=CN=CC=C1 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+ MHVJWSPYMHAALE-HNQUOIGGSA-N 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. Pyridines and derivatives Organic compounds Organoheterocyclic compounds Pyridines and derivatives Aromatic heteromonocyclic compounds Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridine Solid logp 1.08 ALOGPS logs -1.67 ALOGPS solubility 3.50e+00 g/l ALOGPS logp 0.11 ChemAxon pka_strongest_acidic 3.92 ChemAxon pka_strongest_basic 4.96 ChemAxon iupac (3E)-4-(pyridin-3-yl)but-3-enoic acid ChemAxon average_mass 163.1733 ChemAxon mono_mass 163.063328537 ChemAxon smiles OC(=O)C\C=C\C1=CN=CC=C1 ChemAxon formula C9H9NO2 ChemAxon inchi 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+ ChemAxon inchikey MHVJWSPYMHAALE-HNQUOIGGSA-N ChemAxon polar_surface_area 50.19 ChemAxon refractivity 45.53 ChemAxon polarizability 16.74 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20021 Specdb::CMs 38068 Specdb::CMs 168504 Specdb::MsIr 1259 Specdb::MsIr 1260 Specdb::MsIr 1261 Specdb::MsMs 310582 Specdb::MsMs 310583 Specdb::MsMs 310584 Specdb::MsMs 355339 Specdb::MsMs 355340 Specdb::MsMs 355341 Specdb::MsMs 2799595 Specdb::MsMs 2799596 Specdb::MsMs 2799597 Specdb::MsMs 2882447 Specdb::MsMs 2882448 Specdb::MsMs 2882449 Specdb::NmrOneD 9302 Specdb::NmrOneD 9303 Specdb::NmrOneD 9304 Specdb::NmrOneD 9305 Specdb::NmrOneD 9306 Specdb::NmrOneD 9307 Specdb::NmrOneD 9308 Specdb::NmrOneD 9309 Specdb::NmrOneD 9310 Specdb::NmrOneD 9311 Specdb::NmrOneD 9312 Specdb::NmrOneD 9313 Specdb::NmrOneD 9314 Specdb::NmrOneD 9315 Specdb::NmrOneD 9316 Specdb::NmrOneD 9317 Specdb::NmrOneD 9318 Specdb::NmrOneD 9319 Specdb::NmrOneD 9320 Specdb::NmrOneD 9321 HMDB01424 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823