1.0 2011-09-21 01:54:50 UTC 2015-07-21 06:59:42 UTC FDB029376 trans-3-Octenedioic acid trans-3-Octenedioic acid is a mono-unsaturated dicarboxylic acid and isomer of octenedioic acids. Octenedioic acids can be derived from the oxidation of oleic and linoleic acids and are a urinary metabolites occurring in patients with dicarboxylic aciduria.(PMID: 2271537) [HMDB] trans-3-octene -1,8-dioate trans-3-octene -1,8-dioic acid trans-3-octene-1,8-dioiate trans-3-Octenedioiate C8H12O4 172.1785 172.073558872 (3E)-oct-3-enedioic acid (3E)-oct-3-enedioic acid OC(=O)CCC\C=C\CC(O)=O InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1,3H,2,4-6H2,(H,9,10)(H,11,12)/b3-1+ QWWZNXBOJLOHGI-HNQUOIGGSA-N belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Medium-chain fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Unsaturated fatty acids Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Medium-chain fatty acid Organic oxide Organic oxygen compound Organooxygen compound Unsaturated fatty acid Solid logp 1.01 ALOGPS logs -1.75 ALOGPS solubility 3.04e+00 g/l ALOGPS logp 1.02 ChemAxon pka_strongest_acidic 4.05 ChemAxon iupac (3E)-oct-3-enedioic acid ChemAxon average_mass 172.1785 ChemAxon mono_mass 172.073558872 ChemAxon smiles OC(=O)CCC\C=C\CC(O)=O ChemAxon formula C8H12O4 ChemAxon inchi InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1,3H,2,4-6H2,(H,9,10)(H,11,12)/b3-1+ ChemAxon inchikey QWWZNXBOJLOHGI-HNQUOIGGSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 43.06 ChemAxon polarizability 17.52 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 2898 Specdb::MsIr 2899 Specdb::MsIr 2900 Specdb::CMs 17369 Specdb::CMs 40113 Specdb::CMs 164774 Specdb::NmrOneD 152230 Specdb::NmrOneD 152231 Specdb::NmrOneD 152232 Specdb::NmrOneD 152233 Specdb::NmrOneD 152234 Specdb::NmrOneD 152235 Specdb::NmrOneD 152236 Specdb::NmrOneD 152237 Specdb::NmrOneD 152238 Specdb::NmrOneD 152239 Specdb::NmrOneD 152240 Specdb::NmrOneD 152241 Specdb::NmrOneD 152242 Specdb::NmrOneD 152243 Specdb::NmrOneD 152244 Specdb::NmrOneD 152245 Specdb::NmrOneD 152246 Specdb::NmrOneD 152247 Specdb::NmrOneD 152248 Specdb::NmrOneD 152249 Specdb::MsMs 304384 Specdb::MsMs 304385 Specdb::MsMs 304386 Specdb::MsMs 347578 Specdb::MsMs 347579 Specdb::MsMs 347580 Specdb::MsMs 2668081 Specdb::MsMs 2668082 Specdb::MsMs 2668083 Specdb::MsMs 3014656 Specdb::MsMs 3014657 Specdb::MsMs 3014658 HMDB13312 #<Reference:0x000055ce32196d00>