1.0 2010-04-08 22:11:10 UTC 2019-11-26 03:09:44 UTC FDB014261 4,6-Docosanedione Constituent of the pollen of Helianthus annuus (sunflower). 4,6-Docosanedione is found in fats and oils. C22H42O2 338.5677 338.318480588 docosane-4,6-dione docosane-4,6-dione CCCCCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-4-2/h3-20H2,1-2H3 WQFAWBQWACWQMD-UHFFFAOYSA-N belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Beta-diketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Hydrocarbon derivatives Ketones Organic oxides 1,3-diketone Aliphatic acyclic compound Hydrocarbon derivative Ketone Organic oxide logp 8.02 ALOGPS logs -6.80 ALOGPS solubility 5.41e-05 g/l ALOGPS logp 8.4 ChemAxon pka_strongest_acidic 7.81 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac docosane-4,6-dione ChemAxon average_mass 338.5677 ChemAxon mono_mass 338.318480588 ChemAxon smiles CCCCCCCCCCCCCCCCC(=O)CC(=O)CCC ChemAxon formula C22H42O2 ChemAxon inchi InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-4-2/h3-20H2,1-2H3 ChemAxon inchikey WQFAWBQWACWQMD-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 104.36 ChemAxon polarizability 45.43 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26158 Specdb::CMs 153255 Specdb::MsMs 97620 Specdb::MsMs 97621 Specdb::MsMs 97622 Specdb::MsMs 162378 Specdb::MsMs 162379 Specdb::MsMs 162380 Specdb::MsMs 2462613 Specdb::MsMs 2462614 Specdb::MsMs 2462615 Specdb::MsMs 2499062 Specdb::MsMs 2499063 Specdb::MsMs 2499064 HMDB35569 #<Reference:0x000055ce316695b8> Fats and oils Unknown generic