1.0 2016-09-30 22:50:03 UTC 2020-04-22 15:09:25 UTC BMDB0002023 BMDB02023 Ethyladipic acid Ethyladipate 2-Ethyladipate 2-Ethyladipic acid C8H14O4 174.1944 174.089208936 2-ethylhexanedioic acid ethyladipic acid 22935-13-3 CCC(CCCC(O)=O)C(O)=O InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12) FANBESOFXBDQSH-UHFFFAOYSA-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 Methyl-branched fatty acids Organic oxides Aliphatic acyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Medium-chain fatty acid Methyl-branched fatty acid Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds Dicarboxylic acids Solid logp 0.89 ALOGPS logs -1.27 ALOGPS logp 1.48 ChemAxon pka_strongest_acidic 4.13 ChemAxon iupac 2-ethylhexanedioic acid ChemAxon average_mass 174.1944 ChemAxon mono_mass 174.089208936 ChemAxon smiles CCC(CCCC(O)=O)C(O)=O ChemAxon formula C8H14O4 ChemAxon inchi InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12) ChemAxon inchikey FANBESOFXBDQSH-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 41.91 ChemAxon polarizability 17.92 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::CMs 26309 Specdb::CMs 38228 Specdb::CMs 156324 Specdb::MsIr 1535 Specdb::MsIr 1536 Specdb::MsIr 1537 Specdb::NmrOneD 148800 Specdb::NmrOneD 148801 Specdb::NmrOneD 148802 Specdb::NmrOneD 148803 Specdb::NmrOneD 148804 Specdb::NmrOneD 148805 Specdb::NmrOneD 148806 Specdb::NmrOneD 148807 Specdb::NmrOneD 148808 Specdb::NmrOneD 148809 Specdb::NmrOneD 148810 Specdb::NmrOneD 148811 Specdb::NmrOneD 148812 Specdb::NmrOneD 148813 Specdb::NmrOneD 148814 Specdb::NmrOneD 148815 Specdb::NmrOneD 148816 Specdb::NmrOneD 148817 Specdb::NmrOneD 148818 Specdb::NmrOneD 148819 Specdb::MsMs 324295 Specdb::MsMs 324296 Specdb::MsMs 324297 Specdb::MsMs 372673 Specdb::MsMs 372674 Specdb::MsMs 372675 Specdb::MsMs 2425759 Specdb::MsMs 2425760 Specdb::MsMs 2425761 Specdb::MsMs 2509111 Specdb::MsMs 2509112 Specdb::MsMs 2509113 FDB022802 152459 134370 C00052149 6444 Franke, A.; Kroupa, A.; Schweitzer, F.; Winischhofer, M.; Klein-Lohr, H.; Just, M.; Hackl, M.; Reyher, I. v.; Bader, R. Cyclic ethers from glycols. Monatshefte fuer Chemie (1936), 69 167-203.