5282596 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 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 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 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 110 38 4 5 39 40 6 41 42 7 43 44 8 45 46 9 47 48 10 49 50 11 51 52 12 53 54 13 55 56 14 57 58 15 59 60 16 61 62 17 63 64 18 65 66 19 67 68 20 69 70 21 71 72 22 73 74 23 75 76 24 77 78 25 79 80 26 81 82 27 83 84 28 85 86 29 87 88 30 89 90 31 91 92 32 93 94 33 95 96 34 97 98 35 99 100 36 101 102 37 103 104 38 105 106 107 108 109 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 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 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 2.5369 3.403 18.9914 18.1254 19.8574 17.2594 20.7235 16.3933 21.5895 15.5273 22.4555 14.6613 23.3215 13.7953 24.1876 12.9292 25.0536 12.0632 25.9196 11.1972 26.7856 10.3312 27.6517 9.4651 28.5177 8.5991 29.3837 7.7331 30.2497 6.8671 31.1158 6.001 31.9818 5.135 32.8478 4.269 33.7139 3.403 18.5929 19.3899 18.5239 17.7269 20.256 19.4589 16.8608 17.6579 20.3249 21.122 16.7919 15.9948 21.988 21.191 15.1288 15.9258 22.057 22.854 15.0598 14.2628 23.7201 22.923 13.3967 14.1938 23.789 24.5861 13.3278 12.5307 25.4521 24.6551 11.6647 12.4617 25.5211 26.3182 11.5957 10.7987 27.1842 26.3871 9.9326 10.7297 27.2531 28.0502 9.8637 9.0666 28.9162 28.1192 8.2006 8.9976 28.9852 29.7823 8.1316 7.3346 30.6483 29.8512 6.4685 7.2656 30.7172 31.5143 6.3996 5.6025 32.3803 31.5833 4.7365 5.5335 32.4493 33.2464 4.6675 3.8705 34.0238 34.2508 33.4039 2 0.75 -0.75 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 0.2131 1.06 1.2869 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 433 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3000000000000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexatriacontanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexatriacontanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexatriacontanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexatriacontanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexatriacontanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexatriacontanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2-35H2,1H3,(H,37,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LRKATBAZQAWAGV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 17.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.55323154 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H72O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 537.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.55323154 38 0 0 0 0 0 0 0 1 -1