1.0 2016-09-30 22:54:05 UTC 2020-04-22 15:10:39 UTC BMDB0002327 BMDB02327 1,11-Undecanedicarboxylic acid 1,13-Tridecanedioic acid Brassilic acid Brassylic acid Undecane-1,11-dicarboxylic acid 1,13-Tridecanedioate Brassilate Brassylate Undecane-1,11-dicarboxylate 1,11-Undecanedicarboxylate Tridecanedioate Tridecanedioic acid Tridecanedioic acid, monosodium salt Tridecanedioic acid, disodium salt 1,11-Undecanedicarboxylic acid C13H24O4 244.3273 244.167459256 tridecanedioic acid brassylic acid 505-52-2 OC(=O)CCCCCCCCCCCC(O)=O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) DXNCZXXFRKPEPY-UHFFFAOYSA-N belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Long-chain fatty acid Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds Dicarboxylic acids alpha,omega-dicarboxylic acid Solid melting_point 111 °C water_solubility 1.5 mg/mL at 21 °C logp 3.31 ALOGPS logs -3.33 ALOGPS logp 3.6 ChemAxon pka_strongest_acidic 4.65 ChemAxon iupac tridecanedioic acid ChemAxon average_mass 244.3273 ChemAxon mono_mass 244.167459256 ChemAxon smiles OC(=O)CCCCCCCCCCCC(O)=O ChemAxon formula C13H24O4 ChemAxon inchi InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) ChemAxon inchikey DXNCZXXFRKPEPY-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 64.95 ChemAxon polarizability 28.96 ChemAxon rotatable_bond_count 12 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::NmrOneD 1874 Specdb::NmrOneD 341808 Specdb::NmrOneD 341809 Specdb::NmrOneD 341810 Specdb::NmrOneD 341811 Specdb::NmrOneD 341812 Specdb::NmrOneD 341813 Specdb::NmrOneD 341814 Specdb::NmrOneD 341815 Specdb::NmrOneD 341816 Specdb::NmrOneD 341817 Specdb::NmrOneD 341818 Specdb::NmrOneD 341819 Specdb::NmrOneD 341820 Specdb::NmrOneD 341821 Specdb::NmrOneD 341822 Specdb::NmrOneD 341823 Specdb::NmrOneD 341824 Specdb::NmrOneD 341825 Specdb::NmrOneD 341826 Specdb::NmrOneD 341827 Specdb::NmrTwoD 1811 Specdb::CMs 14885 Specdb::CMs 38366 Specdb::CMs 165290 Specdb::MsMs 2058 Specdb::MsMs 2059 Specdb::MsMs 2060 Specdb::MsMs 298924 Specdb::MsMs 298925 Specdb::MsMs 298926 Specdb::MsMs 340819 Specdb::MsMs 340820 Specdb::MsMs 340821 Specdb::MsMs 2243982 Specdb::MsMs 2246093 Specdb::MsMs 2246175 Specdb::MsMs 2248128 Specdb::MsMs 2250088 Specdb::MsMs 2252148 Specdb::MsMs 2339430 Specdb::MsMs 2339431 Specdb::MsMs 2339432 Specdb::MsMs 2626070 Specdb::MsMs 2626071 Specdb::MsMs 2626072 10026 FDB022963 10458 73718 6622