1.0 2016-10-03 18:23:27 UTC 2020-04-22 15:46:08 UTC BMDB0011717 BMDB11717 Nonate NONic acid (2R) - 2- Pentylbutanedioate (2R) - 2- Pentylbutanedioic acid (2R) - 2- Pentylsuccinic acid 2- Pentylsuccinic acid NONic acid Ethanedisulfonate (2S)-2-Pentylbutanedioate C9H16O4 188.2209 188.104859 (2S)-2-pentylbutanedioic acid (2S)-2-pentylbutanedioic acid CCCCC[C@@H](CC(O)=O)C(O)=O InChI=1S/C9H16O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 FNZSVEHJZREFPF-ZETCQYMHSA-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 Solid logp 1.27 ALOGPS logs -1.69 ALOGPS logp 1.92 ChemAxon pka_strongest_acidic 4.47 ChemAxon iupac (2S)-2-pentylbutanedioic acid ChemAxon average_mass 188.2209 ChemAxon mono_mass 188.104859 ChemAxon smiles CCCCC[C@@H](CC(O)=O)C(O)=O ChemAxon formula C9H16O4 ChemAxon inchi InChI=1S/C9H16O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 ChemAxon inchikey FNZSVEHJZREFPF-ZETCQYMHSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 46.52 ChemAxon polarizability 19.97 ChemAxon rotatable_bond_count 7 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 21558 Specdb::CMs 39772 Specdb::CMs 155037 Specdb::MsIr 2579 Specdb::MsIr 2580 Specdb::MsIr 2581 Specdb::MsMs 313927 Specdb::MsMs 313928 Specdb::MsMs 313929 Specdb::MsMs 359530 Specdb::MsMs 359531 Specdb::MsMs 359532 Specdb::MsMs 2780995 Specdb::MsMs 2780996 Specdb::MsMs 2780997 Specdb::MsMs 2924416 Specdb::MsMs 2924417 Specdb::MsMs 2924418 Specdb::NmrOneD 94092 Specdb::NmrOneD 94093 Specdb::NmrOneD 94094 Specdb::NmrOneD 94095 Specdb::NmrOneD 94096 Specdb::NmrOneD 94097 Specdb::NmrOneD 94098 Specdb::NmrOneD 94099 Specdb::NmrOneD 94100 Specdb::NmrOneD 94101 Specdb::NmrOneD 94102 Specdb::NmrOneD 94103 Specdb::NmrOneD 94104 Specdb::NmrOneD 94105 Specdb::NmrOneD 94106 Specdb::NmrOneD 94107 Specdb::NmrOneD 94108 Specdb::NmrOneD 94109 Specdb::NmrOneD 94110 Specdb::NmrOneD 94111 FDB028402 13183696 C00022257 16058309 88404