72385 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 6 6 7 7 8 8 9 9 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 20 20 20 21 21 22 22 23 23 24 24 26 26 26 27 27 28 28 28 29 29 30 30 30 31 31 32 32 32 33 33 34 34 34 35 35 36 36 36 37 37 38 38 38 39 39 40 40 40 41 41 42 42 42 43 43 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 103 12 13 44 45 14 46 47 15 48 49 16 50 51 17 52 53 18 54 55 19 56 57 20 58 59 21 22 60 61 62 23 63 24 64 25 65 25 66 27 67 68 69 70 29 71 72 73 74 31 75 76 77 78 33 79 80 81 82 35 83 84 85 86 37 87 88 89 90 39 91 92 93 94 41 95 96 97 98 43 99 100 101 102 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 5.4641 7.1962 8.0622 9.7942 10.6603 12.3923 13.2583 14.9904 15.8564 17.5885 3.732 3.732 4.5981 2.866 4.5981 2.866 5.4641 2 5.4641 2 6.3301 4.5981 6.3301 4.5981 5.4641 6.3301 6.3301 7.1962 8.0622 8.9282 8.9282 9.7942 10.6603 11.5263 11.5263 12.3923 13.2583 14.1244 14.1244 14.9904 15.8564 16.7224 16.7224 3.52 3.1215 3.9441 4.3426 4.8101 5.2087 2.654 2.2554 4.386 3.9875 3.0781 3.4766 5.6762 6.0747 1.788 1.3894 1.38 2 2.62 6.8671 4.0611 6.8671 4.0611 6.5422 6.9407 6.1181 5.7196 6.9841 6.5856 8.2742 8.6728 9.1403 9.5388 8.7162 8.3176 9.5822 9.1836 10.8723 11.2708 11.7383 12.1369 11.3142 10.9157 12.1803 11.7817 13.4704 13.8689 14.3364 14.7349 13.9123 13.5138 14.7783 14.3798 16.0685 16.467 16.9345 17.333 16.5104 16.1119 17.5885 -5.31 -3.31 -0.81 1.19 3.69 5.69 8.19 10.19 12.69 14.69 -11.31 -12.31 -10.81 -12.81 -9.81 -13.81 -9.31 -14.31 -8.31 -15.31 -7.81 -7.81 -6.81 -6.81 -6.31 -4.81 -3.81 -2.31 -1.81 -0.31 0.69 2.19 2.69 4.19 5.19 6.69 7.19 8.69 9.69 11.19 11.69 13.19 14.19 -10.7274 -11.4177 -12.8926 -12.2023 -11.3926 -10.7023 -12.2274 -12.9177 -9.2274 -9.9177 -14.3926 -13.7023 -9.8926 -9.2023 -13.7274 -14.4177 -15.31 -15.93 -15.31 -8.12 -8.12 -6.5 -6.5 -5.3926 -4.7023 -3.2274 -3.9177 -1.7274 -2.4177 -2.3926 -1.7023 -0.8926 -0.2023 1.2726 0.5823 2.7726 2.0823 2.1074 2.7977 3.6074 4.2977 5.7726 5.0823 7.2726 6.5823 6.6074 7.2977 8.1074 8.7977 10.2726 9.5823 11.7726 11.0823 11.1074 11.7977 12.6074 13.2977 14.7726 14.0823 15.31 8 8 8 8 8 8 19 19 21 22 23 24 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 35 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023206800006008002204200000208002020000888000608880D362284311A823820A4C0110BA80780C0E00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FBWNMEQMRUMQSO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 616.41864811 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H60O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 616.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 616.41864811 43 0 0 0 0 0 0 0 1 -1