531641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 22 22 23 16 18 18 21 23 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 48 49 50 51 52 19 20 21 22 53 54 23 55 56 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 3.732 2 3.732 6.3301 7.1962 6.3301 7.1962 5.4641 8.0622 5.4641 8.0622 4.5981 8.9282 4.5981 8.9282 3.732 9.7942 2.866 2.866 2 3.732 2 2.866 6.1181 5.7196 7.4082 7.8067 6.5422 6.9407 6.9841 6.5856 5.252 4.8535 8.2742 8.6728 5.6762 6.0747 7.8501 7.4516 4.386 3.9875 9.1403 9.5388 4.8101 5.2087 8.7162 8.3176 3.52 3.1215 10.1042 10.3312 9.4842 1.4631 4.269 1.4631 2.866 -3.5 -3.5 -6.5 2 2.5 1 3.5 0.5 4 -0.5 5 -1 5.5 -2 6.5 -2.5 7 -4 -5 -5.5 -5.5 -6.5 -7 2.5826 1.8923 1.9174 2.6077 0.4174 1.1077 4.0826 3.3923 1.0826 0.3923 3.4174 4.1077 -1.0826 -0.3923 5.5826 4.8923 -0.4174 -1.1077 4.9174 5.6077 -2.5826 -1.8923 7.0826 6.3923 -1.9174 -2.6077 6.4631 7.31 7.5369 -5.19 -5.19 -6.81 -7.62 8 8 8 8 8 8 3 3 19 19 20 22 21 23 20 21 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 281 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A30000000000000000000000000000000000000002C0000000000000000018000001E00000000000C00E19A063E8892081400A80230F74C0082802035022008D821386CD80826FAC0B59986318866C001C8E9C798D1A20C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetradecyl pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-pyridinecarboxylic acid tetradecyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetradecyl pyridine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetradecyl pyridine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetradecyl pyridine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nicotinic acid myristyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-20(22)19-15-14-16-21-18-19/h14-16,18H,2-13,17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TVGLGJWCZSCAEM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.251129295 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H33NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCOC(=O)C1=CN=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCOC(=O)C1=CN=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.251129295 23 0 0 0 0 0 0 0 1 -1