1.0 2016-09-30 22:28:56 UTC 2020-04-22 15:03:03 UTC BMDB0000341 BMDB00341 2-Octenedioic acid 2-Octenedioic acid, also known as 2-octenedioate, 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. 2-Octenedioic acid is possibly soluble (in water) and a weakly acidic compound (based on its pKa). 2-Octenedioic acid has been linked to the inborn metabolic disorders including medium chain acyl-coa dehydrogenase deficiency. 2-Octenedioate 1-Hexene-1,6-dicarboxylate 1-Hexene-1,6-dicarboxylic acid (2E)-Oct-2-enedioate C8H12O4 172.1785 172.073558872 (2E)-oct-2-enedioic acid (E)-oct-2-enedioic acid 5698-50-0 OC(=O)CCCC\C=C\C(O)=O InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+ BNTPVRGYUHJFHN-HWKANZROSA-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. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 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 Aliphatic acyclic compounds Solid logp 1.14 ALOGPS logs -1.92 ALOGPS logp 1.38 ChemAxon pka_strongest_acidic 4.15 ChemAxon iupac (2E)-oct-2-enedioic acid ChemAxon average_mass 172.1785 ChemAxon mono_mass 172.073558872 ChemAxon smiles OC(=O)CCCC\C=C\C(O)=O ChemAxon formula C8H12O4 ChemAxon inchi InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+ ChemAxon inchikey BNTPVRGYUHJFHN-HWKANZROSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 43.03 ChemAxon polarizability 17.61 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 549 Specdb::MsMs 550 Specdb::MsMs 551 Specdb::MsMs 294250 Specdb::MsMs 294251 Specdb::MsMs 294252 Specdb::MsMs 334918 Specdb::MsMs 334919 Specdb::MsMs 334920 Specdb::MsMs 2375255 Specdb::MsMs 2375256 Specdb::MsMs 2375257 Specdb::MsMs 2559675 Specdb::MsMs 2559676 Specdb::MsMs 2559677 Specdb::CMs 12865 Specdb::CMs 37446 Specdb::CMs 159756 Specdb::CMs 1059045 Specdb::CMs 1059047 Specdb::CMs 1059049 Specdb::CMs 1059050 Specdb::CMs 1059052 Specdb::MsIr 430 Specdb::MsIr 431 Specdb::MsIr 432 Specdb::NmrOneD 1337 Specdb::NmrOneD 143570 Specdb::NmrOneD 143571 Specdb::NmrOneD 143572 Specdb::NmrOneD 143573 Specdb::NmrOneD 143574 Specdb::NmrOneD 143575 Specdb::NmrOneD 143576 Specdb::NmrOneD 143577 Specdb::NmrOneD 143578 Specdb::NmrOneD 143579 Specdb::NmrOneD 143580 Specdb::NmrOneD 143581 Specdb::NmrOneD 143582 Specdb::NmrOneD 143583 Specdb::NmrOneD 143584 Specdb::NmrOneD 143585 Specdb::NmrOneD 143586 Specdb::NmrOneD 143587 Specdb::NmrOneD 143588 Specdb::NmrOneD 143589 Milk Raw milk, by UPLC-Q-TOF MS E Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601 4800646 FDB021965 6079438 89192 C00007508 5330 Takada, Kenichi; Ouchi, Shiro; Mineshita, Tetsuo; Hirose, Katsumi. Diuretic action of aliphatic unsaturated dicarboxylic acids. Ann. Repts. Shionogi Research Lab. (1955), No. 5 17-24. Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601