169794 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 99 100 101 102 103 104 105 106 107 108 109 110 111 8 8 8 8 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 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 2 2 3 3 4 5 6 7 7 7 7 8 8 8 8 9 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 35 35 36 36 37 37 37 38 38 41 41 41 43 44 44 45 34 39 35 40 36 42 39 40 42 10 13 46 47 11 14 48 49 12 15 50 51 16 52 53 17 54 55 18 56 57 19 58 59 20 60 61 21 62 63 28 29 64 30 31 65 32 33 66 22 67 68 23 69 70 24 71 72 25 73 74 26 75 76 27 77 78 34 79 80 35 81 82 36 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 38 39 43 40 44 42 43 45 109 45 110 111 1 1 1 1 1 1 2 2 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 2 1 1 1 1 1 2 1 1 2 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 99 100 101 102 103 104 105 106 107 108 109 110 111 13.2583 9.7942 14.1244 11.5263 10.6603 14.9904 15.8564 4.5981 16.7224 15.8564 3.732 17.5885 14.9904 5.4641 16.7224 16.7224 2.866 17.5885 14.9904 6.3301 15.8564 14.1244 7.1962 15.8564 14.1244 8.0622 14.9904 16.7224 17.5885 2 2.866 18.4545 16.7224 13.2583 8.9282 14.9904 12.3923 11.5263 12.3923 10.6603 13.2583 14.1244 13.2583 11.5263 12.3923 16.0685 16.467 4.1996 4.9966 16.1119 16.5104 15.6444 15.2458 4.1306 3.3335 18.199 17.8005 14.7783 14.3798 5.8626 5.0656 17.333 16.9345 16.1855 2.866 17.5885 15.2024 15.601 5.9316 6.7287 15.2458 15.6444 13.9123 13.5138 7.5947 6.7976 16.467 16.0685 14.3364 14.7349 7.6636 8.4607 14.3798 14.7783 17.3424 16.7224 16.1024 17.2785 18.1254 17.8985 2.31 1.4631 1.69 2.246 2.866 3.486 18.1445 18.9914 18.7645 16.4124 16.1855 17.0324 13.0463 12.6477 9.3267 8.5297 15.601 15.2024 13.7953 10.9893 12.3923 2 0 -2.5 2 1.5 -1 6.5 0 -7 7.5 0.5 -7.5 6 0.5 -6 8 0 -8.5 5 0 -5.5 4.5 0.5 -4.5 3.5 0 -4 9 7.5 0.5 -1 -9 -9 3 0.5 -3 0.5 0 1.5 0.5 -1 -1.5 0 -1 -1.5 5.9174 6.6077 -0.4749 -0.4749 -6.8923 -7.5826 8.0826 7.3923 0.9749 0.9749 -7.6077 -6.9174 6.5826 5.8923 0.9749 0.9749 -6.1077 -5.4174 8.31 0.62 -9.12 4.4174 5.1077 -0.4749 -0.4749 -5.3923 -6.0826 5.0826 4.3923 0.9749 0.9749 -4.6077 -3.9174 2.9174 3.6077 -0.4749 -0.4749 -3.8923 -4.5826 9 9.62 9 6.9631 7.19 8.0369 1.0369 0.81 -0.0369 -1 -1.62 -1 -9.5369 -9.31 -8.4631 -8.4631 -9.31 -9.5369 3.5826 2.8923 0.9749 0.9749 -3.1077 -2.4174 0.31 -1.31 -2.12 8 8 8 8 8 8 37 37 38 41 41 44 38 43 44 43 45 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 761 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3800000000000000000000000000000000000000300000000000000000010000001A00000000000D00A09802320880000400880220D208000200002400000888010008C808263280351882310024C00108A987CBEEF88EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tris(8-methylnonyl) benzene-1,2,4-tricarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,4-tricarboxylic acid tris(8-methylnonyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tris(8-methylnonyl) benzene-1,2,4-tricarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tris(8-methylnonyl) benzene-1,2,4-tricarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tris(8-methylnonyl) benzene-1,2,4-tricarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2,4-tricarboxylic acid tris(8-methylnonyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C39H66O6/c1-31(2)22-16-10-7-13-19-27-43-37(40)34-25-26-35(38(41)44-28-20-14-8-11-17-23-32(3)4)36(30-34)39(42)45-29-21-15-9-12-18-24-33(5)6/h25-26,30-33H,7-24,27-29H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FJFYFBRNDHRTHL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 14.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 630.48593982 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C39H66O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 630.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 630.48593982 45 0 0 0 0 0 0 0 1 -1