1.0 2016-09-30 23:21:29 UTC 2020-04-22 15:17:15 UTC BMDB0006320 BMDB06320 2,6 dimethylheptanoyl carnitine 3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate O-(2,6-Dimethylheptanoyl)carnitine 3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoic acid 2,6-Dimethylheptanoyl carnitine Dimethyl heptanoyl carnitine C16H31NO4 301.4216 301.225308485 3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate dimethyl heptanoyl carnitine CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3 QBYXBONNCVATNQ-UHFFFAOYSA-N belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines Amines Branched fatty acids Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Acyl-carnitine Aliphatic acyclic compound Amine Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tetraalkylammonium salt Aliphatic acyclic compounds O-acylcarnitine ammonium betaine carboxylic ester Solid logp -1.32 ALOGPS logs -5.55 ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 4.29 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 301.4216 ChemAxon mono_mass 301.225308485 ChemAxon smiles CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C ChemAxon formula C16H31NO4 ChemAxon inchi InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3 ChemAxon inchikey QBYXBONNCVATNQ-UHFFFAOYSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 104.79 ChemAxon polarizability 34.48 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 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::MsMs 2587066 Specdb::MsMs 2587067 Specdb::MsMs 2587068 Specdb::CMs 173536 Specdb::NmrOneD 10942 Specdb::NmrOneD 10943 Specdb::NmrOneD 10944 Specdb::NmrOneD 10945 Specdb::NmrOneD 10946 Specdb::NmrOneD 10947 Specdb::NmrOneD 10948 Specdb::NmrOneD 10949 Specdb::NmrOneD 10950 Specdb::NmrOneD 10951 Specdb::NmrOneD 10952 Specdb::NmrOneD 10953 Specdb::NmrOneD 10954 Specdb::NmrOneD 10955 Specdb::NmrOneD 10956 Specdb::NmrOneD 10957 Specdb::NmrOneD 10958 Specdb::NmrOneD 10959 Specdb::NmrOneD 10960 Specdb::NmrOneD 10961 FDB023887 21239016 53477823 84095 2795022