84447 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 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 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 1 1 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 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 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 10 18 11 19 12 20 13 21 18 19 20 21 10 11 12 13 50 51 52 53 54 55 56 57 18 22 58 59 19 23 60 61 20 24 62 63 21 25 64 65 26 66 67 27 68 69 28 70 71 29 72 73 30 74 75 31 76 77 32 78 79 33 80 81 34 82 83 35 84 85 36 86 87 37 88 89 38 90 91 39 92 93 40 94 95 41 96 97 42 98 99 43 100 101 44 102 103 45 104 105 46 106 107 47 108 109 48 110 111 49 112 113 114 115 116 117 118 119 120 121 122 123 124 125 1 1 1 1 1 1 1 1 2 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 11.5263 13.2583 9.7942 11.5263 10.0263 14.1244 8.9282 13.0263 11.5263 11.0263 12.3923 10.6603 12.0263 11.5263 14.9904 8.0622 11.5263 11.0263 14.1244 8.9282 12.0263 11.0263 15.8564 7.1962 12.0263 11.5263 16.7224 6.3301 11.5263 11.0263 17.5885 5.4641 12.0263 11.5263 18.4545 4.5981 11.5263 11.0263 19.3205 3.732 12.0263 11.5263 20.1865 2.866 11.5263 11.0263 21.0526 2 12.0263 10.5513 10.5513 12.7908 11.9938 10.2617 11.0588 12.5012 12.5012 12.0012 12.0012 14.5919 15.3889 8.4607 7.6636 11.0513 11.0513 10.5513 10.5513 16.2549 15.4579 6.7976 7.5947 12.5012 12.5012 12.0012 12.0012 16.3239 17.121 6.7287 5.9316 11.0513 11.0513 10.5513 10.5513 17.987 17.1899 5.0656 5.8626 12.5012 12.5012 12.0012 12.0012 18.056 18.853 4.9966 4.1996 11.0513 11.0513 10.5513 10.5513 19.719 18.922 3.3335 4.1306 12.5012 12.5012 12.0012 12.0012 19.788 20.5851 3.2646 2.4675 11.0513 11.0513 11.5632 10.7163 10.4893 21.3626 21.5895 20.7426 1.69 1.4631 2.31 11.4893 12.3363 12.5632 1.732 0 -0 -1.732 2.5981 1.5 -1.5 -2.5981 0 0.866 0.5 -0.5 -0.866 3.4641 -0 -0 -3.4641 2.5981 0.5 -0.5 -2.5981 4.3301 0.5 -0.5 -4.3301 5.1962 -0 -0 -5.1962 6.0622 0.5 -0.5 -6.0622 6.9282 -0 -0 -6.9282 7.7942 0.5 -0.5 -7.7942 8.6602 -0 -0 -8.6602 9.5263 0.5 -0.5 -9.5263 1.2646 0.4675 0.9749 0.9749 -0.9749 -0.9749 -1.2646 -0.4675 3.0656 3.8626 -0.4749 -0.4749 0.4749 0.4749 -3.0656 -3.8626 4.7287 3.9316 0.9749 0.9749 -0.9749 -0.9749 -4.7287 -3.9316 4.7976 5.5947 -0.4749 -0.4749 0.4749 0.4749 -4.7976 -5.5947 6.4607 5.6636 0.9749 0.9749 -0.9749 -0.9749 -6.4607 -5.6636 6.5297 7.3267 -0.4749 -0.4749 0.4749 0.4749 -6.5297 -7.3267 8.1928 7.3957 0.9749 0.9749 -0.9749 -0.9749 -8.1928 -7.3957 8.2617 9.0588 -0.4749 -0.4749 0.4749 0.4749 -8.2617 -9.0588 9.8363 10.0632 9.2163 -0.0369 0.81 1.0369 0.0369 -0.81 -1.0369 -9.8363 -10.0632 -9.2163 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 678 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 40 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000000000000000000000000000000000000001A00000000000E00A0800202080000040008000090080000000000000000000100000000001200000002000005000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-nonanoyloxy-2,2-bis(nonanoyloxymethyl)propyl] nonanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nonanoic acid [3-(1-oxononoxy)-2,2-bis(1-oxononoxymethyl)propyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-nonanoyloxy-2,2-bis(nonanoyloxymethyl)propyl] nonanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-nonanoyloxy-2,2-bis(nonanoyloxymethyl)propyl] nonanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-nonanoyloxy-2,2-bis(nonanoyloxymethyl)propyl] nonanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pelargonic acid [3-pelargonyloxy-2,2-bis(pelargonyloxymethyl)propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H76O8/c1-5-9-13-17-21-25-29-37(42)46-33-41(34-47-38(43)30-26-22-18-14-10-6-2,35-48-39(44)31-27-23-19-15-11-7-3)36-49-40(45)32-28-24-20-16-12-8-4/h5-36H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IBKKMFMBXQARGV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 14 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 696.55401938 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H76O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 697.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 696.55401938 49 0 0 0 0 0 0 0 1 -1