70627905 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 50 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 -1 7 -1 1 1 2 2 3 3 4 5 6 7 8 9 10 10 10 10 11 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 23 23 24 24 24 25 25 25 26 26 26 27 27 30 30 31 31 32 32 32 32 33 33 33 33 34 34 35 35 36 36 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 34 35 22 28 23 29 28 29 44 45 44 45 12 14 46 47 13 15 48 49 16 50 51 17 52 53 18 54 55 19 56 57 20 58 59 21 60 61 22 62 63 23 64 65 24 66 67 25 68 69 70 71 72 73 74 75 76 77 78 79 27 28 30 29 31 36 80 37 81 34 38 82 83 35 39 84 85 86 87 88 89 37 94 95 40 90 91 41 92 93 96 97 98 99 100 101 43 44 102 45 103 1 1 1 1 1 1 2 2 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 42 44 102 43 45 103 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 7.4651 7.4651 10.9292 8.3312 9.1972 5.7331 9.1972 6.5991 7.4651 4.001 12.6613 3.135 12.6613 4.8671 11.7953 2.269 13.5273 5.7331 11.7953 1.403 13.5273 6.5991 10.9292 0.5369 14.3933 9.1972 10.0632 8.3312 10.0632 9.1972 10.9292 9.1972 5.7331 8.3312 6.5991 10.0632 10.9292 10.0632 4.8671 10.9292 4.001 7.4651 8.3312 6.5991 8.3312 3.6025 4.3996 12.8733 13.2719 3.5335 2.7365 12.4492 12.0507 5.2656 4.4685 11.5832 11.1847 1.8705 2.6675 13.7394 14.1379 5.3346 6.1316 12.0073 12.4058 1.8015 1.0044 13.3153 12.9167 6.9976 6.2006 10.7172 10.3187 0.2269 0 0.8469 14.7033 14.9303 14.0833 8.6602 11.4662 8.7987 9.5957 5.3346 6.1316 8.7297 7.9326 6.9976 6.2006 10.4617 9.6647 5.2656 4.4685 10.0632 11.4662 10.6192 11.4662 11.2392 3.691 3.4641 4.311 7.4651 8.8681 0.5369 5.6319 7.6319 7.1319 7.6319 18.1688 16.1688 16.6688 16.1688 5.6319 10.6319 6.1319 11.6319 6.1319 10.1319 5.6319 12.1319 5.6319 9.1319 6.1319 13.1319 6.1319 8.6319 5.6319 13.6319 5.6319 6.1319 6.1319 7.1319 4.6319 5.6319 0.5369 0.5369 1.0369 1.0369 4.1319 4.6319 1.0369 1.0369 0.5369 0.5369 18.1688 17.6688 17.6688 16.6688 5.1569 5.1569 10.0493 10.7395 6.6068 6.6068 12.2145 11.5242 6.6068 6.6068 10.7145 10.0242 5.1569 5.1569 11.5493 12.2395 5.1569 5.1569 8.5493 9.2396 6.6068 6.6068 13.7145 13.0242 6.6068 6.6068 9.2145 8.5242 6.1688 5.3219 5.095 13.0949 13.9419 14.1688 4.3219 5.9419 0.062 0.062 0.062 0.062 1.5119 1.5119 1.5119 1.5119 1.5119 1.5119 1.5119 1.5119 3.5119 4.3219 0 0.2269 1.0739 1.0739 0.2269 0 18.7888 17.9788 8 8 8 8 8 8 26 26 27 30 31 36 27 30 31 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 515 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C00000000000000800000000000000000000000300000000000000000010000001A00000000000C00A09802320880000400880220D208000200002400000888010008C808263280351882310024C00108A987CBC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-but-2-enedioate;dibutyltin(2+);dioctyl benzene-1,2-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzene-1,2-dicarboxylic acid dioctyl ester;(Z)-2-butenedioate;dibutyltin(2+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-but-2-enedioate;dibutyltin(2+);dioctyl benzene-1,2-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-but-2-enedioate;dibutyltin(2+);dioctyl benzene-1,2-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-but-2-enedioate;dibutyltin(2+);dioctyl benzene-1,2-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzene-1,2-dicarboxylic acid dioctyl ester;dibutyltin(2+);maleate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H38O4.C4H4O4.2C4H9.Sn/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;5-3(6)1-2-4(7)8;2*1-3-4-2;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-2H,(H,5,6)(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2/b;2-1-;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SOZWRIDOVMTZQJ-ZMKTYRQVSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 738.315371 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H58O8Sn Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 737.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC.CCCC[Sn+2]CCCC.C(=CC(=O)[O-])C(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC.CCCC[Sn+2]CCCC.C(=C\C(=O)[O-])\C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 738.315371 45 0 0 0 1 1 0 0 3 -1