1.0 2010-04-08 22:09:27 UTC 2019-11-26 03:04:32 UTC FDB011087 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid Constituent of olives (Olea europaea). 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid is found in fats and oils, herbs and spices, and fruits. 3-(1-Hydroxymethyl-1-propenyl)glutaric acid 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid C9H14O5 202.2045 202.084123558 3-[(2Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid 3-[(2Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid C\C=C(/CO)C(CC(O)=O)CC(O)=O InChI=1S/C9H14O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,7,10H,3-5H2,1H3,(H,11,12)(H,13,14)/b6-2+ FUMUSIMACHNZQF-QHHAFSJGSA-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 Branched fatty acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Hydroxy fatty acids Organic oxides Primary alcohols Unsaturated fatty acids Alcohol Aliphatic acyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Hydroxy fatty acid Medium-chain fatty acid Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Unsaturated fatty acid logp 0.07 ALOGPS logs -1.42 ALOGPS solubility 7.62e+00 g/l ALOGPS logp -0.18 ChemAxon pka_strongest_acidic 3.99 ChemAxon pka_strongest_basic -1.8 ChemAxon iupac 3-[(2Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid ChemAxon average_mass 202.2045 ChemAxon mono_mass 202.084123558 ChemAxon smiles C\C=C(/CO)C(CC(O)=O)CC(O)=O ChemAxon formula C9H14O5 ChemAxon inchi InChI=1S/C9H14O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,7,10H,3-5H2,1H3,(H,11,12)(H,13,14)/b6-2+ ChemAxon inchikey FUMUSIMACHNZQF-QHHAFSJGSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 49.06 ChemAxon polarizability 19.47 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25563 Specdb::CMs 43092 Specdb::CMs 171151 Specdb::MsIr 5943 Specdb::MsIr 5944 Specdb::MsIr 5945 Specdb::NmrOneD 117858 Specdb::NmrOneD 117859 Specdb::NmrOneD 117860 Specdb::NmrOneD 117861 Specdb::NmrOneD 117862 Specdb::NmrOneD 117863 Specdb::NmrOneD 117864 Specdb::NmrOneD 117865 Specdb::NmrOneD 117866 Specdb::NmrOneD 117867 Specdb::NmrOneD 117868 Specdb::NmrOneD 117869 Specdb::NmrOneD 117870 Specdb::NmrOneD 117871 Specdb::NmrOneD 117872 Specdb::NmrOneD 117873 Specdb::NmrOneD 117874 Specdb::NmrOneD 117875 Specdb::NmrOneD 117876 Specdb::NmrOneD 117877 Specdb::MsMs 54189 Specdb::MsMs 54190 Specdb::MsMs 54191 Specdb::MsMs 110886 Specdb::MsMs 110887 Specdb::MsMs 110888 Specdb::MsMs 2718264 Specdb::MsMs 2718265 Specdb::MsMs 2718266 Specdb::MsMs 2964162 Specdb::MsMs 2964163 Specdb::MsMs 2964164 HMDB33092 #<Reference:0x000055ce325be130> Fats and oils Unknown generic Fruits Unknown generic Herbs and Spices Unknown generic