69550232 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 8 8 7 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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 15 15 16 16 16 17 17 18 18 19 20 21 21 21 14 15 14 9 13 5 6 7 8 9 22 23 24 25 26 27 28 29 30 31 32 10 11 33 12 34 13 14 35 17 18 19 20 21 19 36 20 37 38 39 40 41 42 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 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 8.0622 7.1962 5.4641 2.866 3.732 2 2.366 3.366 4.5981 4.5981 5.4641 6.3301 6.3301 7.1962 8.9282 10.6603 9.7942 8.9282 10.6603 9.7942 11.5263 3.3335 4.1306 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 4.0611 5.4641 6.8671 9.7942 8.3913 11.1972 9.7942 11.8363 12.0632 11.2163 -0.067 1.433 -1.567 -1.067 -1.567 -0.567 -1.933 -0.201 -1.067 -0.067 0.433 -0.067 -1.067 0.433 0.433 1.433 -0.067 1.433 0.433 1.933 1.933 -2.0419 -2.0419 -0.0301 -0.257 -1.1039 -1.623 -2.47 -2.243 -0.511 0.336 0.109 0.243 1.053 -1.377 -0.687 1.743 0.123 2.553 1.3961 2.243 2.47 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 10 11 12 15 15 16 16 17 18 9 13 10 11 12 13 17 18 19 20 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A30000000000000000000000000000000000000003C400000000000000001C000001E00000000000E0CC19E043E8E92081400A80334F74C0082882035222008D8213E6CD80C26FAC4B59B863BA8E6C011C8E9C798D9E39F20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 p-tolyl 6-(2,2-dimethylpropyl)pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,2-dimethylpropyl)-3-pyridinecarboxylic acid (4-methylphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methylphenyl) 6-(2,2-dimethylpropyl)pyridine-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methylphenyl) 6-(2,2-dimethylpropyl)pyridine-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methylphenyl) 6-(2,2-dimethylpropyl)pyridine-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-neopentylnicotinic acid p-tolyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H21NO2/c1-13-5-9-16(10-6-13)21-17(20)14-7-8-15(19-12-14)11-18(2,3)4/h5-10,12H,11H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YYSUCGLNOPCUON-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.157228913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H21NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)OC(=O)C2=CN=C(C=C2)CC(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)OC(=O)C2=CN=C(C=C2)CC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 39.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.157228913 21 0 0 0 0 0 0 0 1 -1