1.0 2011-09-21 00:08:50 UTC 2015-10-09 22:29:59 UTC FDB022124 Monoethyl malonic acid Monoethyl malonic acid is an organic acid identified in the urine in a healthy pediatric population. (PMID 14708889) [HMDB] (Ethoxycarbonyl)acetate (Ethoxycarbonyl)acetic acid 3-Ethoxy-3-oxopropanoate 3-Ethoxy-3-oxopropanoic acid Ethyl hydrogen malonate Malonic acid ethyl ester Malonic acid monoethyl ester Monoethyl hydrogen malonate Monoethyl malonate C5H8O4 132.1146 132.042258744 3-ethoxy-3-oxopropanoic acid ethyl hydrogen malonate 1071-46-1 CCOC(=O)CC(O)=O InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) HGINADPHJQTSKN-UHFFFAOYSA-N belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Dicarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Aliphatic acyclic compounds 1,3-dicarbonyl compounds Carboxylic acid esters Carboxylic acids Hydrocarbon derivatives Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound aromatic carboxylic acid pyridinemonocarboxylic acid Solid logp 0.01 ALOGPS logs -0.02 ALOGPS solubility 1.25e+02 g/l ALOGPS logp 0.17 ChemAxon pka_strongest_acidic 3.92 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-ethoxy-3-oxopropanoic acid ChemAxon average_mass 132.1146 ChemAxon mono_mass 132.042258744 ChemAxon smiles CCOC(=O)CC(O)=O ChemAxon formula C5H8O4 ChemAxon inchi InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) ChemAxon inchikey HGINADPHJQTSKN-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 28.51 ChemAxon polarizability 12.29 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1373 Specdb::MsIr 652 Specdb::MsIr 653 Specdb::MsIr 654 Specdb::CMs 22875 Specdb::CMs 37634 Specdb::CMs 164830 Specdb::CMs 1066918 Specdb::NmrOneD 1428 Specdb::NmrOneD 7122 Specdb::NmrOneD 7123 Specdb::NmrOneD 7124 Specdb::NmrOneD 7125 Specdb::NmrOneD 7126 Specdb::NmrOneD 7127 Specdb::NmrOneD 7128 Specdb::NmrOneD 7129 Specdb::NmrOneD 7130 Specdb::NmrOneD 7131 Specdb::NmrOneD 7132 Specdb::NmrOneD 7133 Specdb::NmrOneD 7134 Specdb::NmrOneD 7135 Specdb::NmrOneD 7136 Specdb::NmrOneD 7137 Specdb::NmrOneD 7138 Specdb::NmrOneD 7139 Specdb::NmrOneD 7140 Specdb::NmrOneD 7141 Specdb::MsMs 806 Specdb::MsMs 316774 Specdb::MsMs 316775 Specdb::MsMs 316776 Specdb::MsMs 363133 Specdb::MsMs 363134 Specdb::MsMs 363135 Specdb::MsMs 2300409 Specdb::MsMs 2300410 Specdb::MsMs 2300411 Specdb::MsMs 2639014 Specdb::MsMs 2639015 Specdb::MsMs 2639016 HMDB00576 #<Reference:0x000055ce317581b8> 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