70555566 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 8 8 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 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 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 24 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 23 81 23 4 5 32 33 6 34 35 7 36 37 8 38 39 9 40 41 10 42 43 11 44 45 12 46 47 13 48 49 14 50 51 15 52 53 16 54 55 17 56 57 18 58 59 19 60 61 21 23 62 20 63 64 22 65 66 25 26 24 67 68 28 69 70 27 29 30 71 31 72 73 74 75 76 77 78 31 79 80 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 18 16 21 23 62 3 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 11.5263 12.3923 7.1962 7.1962 6.3301 8.0622 6.3301 8.0622 5.4641 8.9282 5.4641 8.9282 4.5981 9.7942 4.5981 9.7942 3.732 10.6603 3.732 2.866 10.6603 2.866 11.5263 2 9.7942 11.5263 9.7942 2 8.9282 11.5263 10.6603 7.8067 7.4082 6.5856 6.9841 5.7196 6.1181 8.6728 8.2742 6.9407 6.5422 7.4516 7.8501 4.8535 5.252 9.5388 9.1403 6.0747 5.6762 8.3176 8.7162 3.9875 4.386 10.4048 10.0063 5.2087 4.8101 9.1836 9.5822 3.1215 3.52 11.1972 4.3426 3.9441 2.2554 2.654 3.4766 3.0781 1.3894 1.788 12.0632 9.2573 2.62 2 1.38 9.2382 8.3913 8.6182 12.0632 10.6603 12.0632 -4.5 -6 0 -1 0.5 -1.5 1.5 -2.5 2 -3 3 -4 3.5 -4.5 4.5 -5.5 5 -6 6 6.5 -7 7.5 -5.5 8 -7.5 -7.5 -8.5 9 -7 -8.5 -9 -0.1077 0.5826 -0.8923 -1.5826 0.6077 -0.0826 -1.6077 -0.9174 1.3923 2.0826 -2.3923 -3.0826 2.1077 1.4174 -3.1077 -2.4174 2.8923 3.5826 -3.8923 -4.5826 3.6077 2.9174 -4.6077 -3.9174 4.3923 5.0826 -5.3923 -6.0826 5.1077 4.4174 -6.31 5.8923 6.5826 6.6077 5.9174 7.3923 8.0826 8.1077 7.4174 -7.19 -8.81 9 9.62 9 -6.4631 -6.69 -7.5369 -8.81 -9.62 -4.19 3 8 8 8 8 8 8 18 21 21 25 26 27 30 16 25 26 27 30 31 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 406 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(o-tolyl)docosanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)docosanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)docosanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)docosanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylphenyl)docosanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(o-tolyl)behenic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28(29(30)31)27-24-22-21-23-26(27)2/h21-24,28H,3-20,25H2,1-2H3,(H,30,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DZKLYFZNODEYHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 12.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.381080833 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H50O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCCCC(C1=CC=CC=C1C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCCCC(C1=CC=CC=C1C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.381080833 31 1 0 1 0 0 0 0 1 -1