11148 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 9 10 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 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 45 45 46 46 49 49 49 50 50 50 51 51 51 43 44 45 47 46 48 44 47 48 8 13 52 53 14 54 55 11 15 56 57 12 16 58 59 17 60 61 18 62 63 19 64 65 20 66 67 21 68 69 22 70 71 23 72 73 24 74 75 25 76 77 26 78 79 27 80 81 28 82 83 29 84 85 30 86 87 31 88 89 32 90 91 33 92 93 34 94 95 35 96 97 36 98 99 37 100 101 40 102 103 38 104 105 39 106 107 41 108 109 42 110 111 44 112 113 47 114 115 48 116 117 49 118 119 50 120 121 51 122 123 45 46 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 16.7224 14.1244 14.9904 17.5885 13.2583 15.8564 22.7846 23.6506 8.0622 12.3923 7.1962 11.5263 21.9186 24.5167 8.9282 12.3923 6.3301 11.5263 21.0526 25.3827 9.7942 13.2583 5.4641 10.6603 20.1865 26.2487 10.6603 13.2583 4.5981 10.6603 19.3205 27.1147 11.5263 14.1244 3.732 9.7942 18.4545 12.3923 14.1244 27.9808 2.866 9.7942 15.8564 17.5885 14.9904 15.8564 13.2583 14.9904 28.8468 2 8.9282 22.3861 23.1831 24.0492 23.2521 8.4607 7.6636 12.6044 13.0029 6.7976 7.5947 11.3142 10.9157 22.3171 21.5201 24.1181 24.9152 8.5297 9.3267 12.1803 11.7817 6.7287 5.9316 11.7383 12.1369 20.654 21.4511 25.7812 24.9842 10.1928 9.3957 13.4704 13.8689 5.0656 5.8626 10.4482 10.0497 20.5851 19.788 25.8502 26.6472 10.2617 11.0588 13.0463 12.6477 4.9966 4.1996 10.8723 11.2708 18.922 19.719 27.5133 26.7162 11.9248 11.1278 14.3364 14.7349 3.3335 4.1306 9.5822 9.1836 18.853 18.056 11.9938 12.7908 13.9123 13.5138 27.5822 28.3793 3.2646 2.4675 10.0063 10.4048 16.3933 15.3889 14.5919 16.0685 16.467 29.1568 29.3837 28.5368 1.69 1.4631 2.31 8.6182 8.3913 9.2382 5.75 5.25 3.75 4.25 6.75 2.25 5.25 5.75 5.75 -1.75 5.25 -2.25 5.75 5.25 5.25 -0.75 5.75 -3.25 5.25 5.75 5.75 -0.25 5.25 -3.75 5.75 5.25 5.25 0.75 5.75 -4.75 5.25 5.75 5.75 1.25 5.25 -5.25 5.75 5.25 2.25 5.25 5.75 -6.25 5.25 5.25 5.75 4.25 5.75 2.75 5.75 5.25 -6.75 4.775 4.775 6.225 6.225 6.225 6.225 -2.3326 -1.6423 4.775 4.775 -1.6674 -2.3577 6.225 6.225 4.775 4.775 4.775 4.775 -0.1674 -0.8577 6.225 6.225 -3.8326 -3.1423 4.775 4.775 6.225 6.225 6.225 6.225 -0.8326 -0.1423 4.775 4.775 -3.1674 -3.8577 6.225 6.225 4.775 4.775 4.775 4.775 1.3326 0.6423 6.225 6.225 -5.3326 -4.6423 4.775 4.775 6.225 6.225 6.225 6.225 0.6674 1.3577 4.775 4.775 -4.6674 -5.3577 6.225 6.225 4.775 4.775 2.8326 2.1423 4.775 4.775 6.225 6.225 -6.8326 -6.1423 4.94 6.225 6.225 3.6674 4.3577 5.2131 6.06 6.2869 5.7869 4.94 4.7131 -6.2131 -7.06 -7.2869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 711 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 44 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3800000000000000000000000000000000000000000000000000000000000000001A00000000000814A0800202080000040008000090080000000000000000000100000001001200000002000005000002000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(tetradecanoyloxy)propyl tetradecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetradecanoic acid 2,3-bis(1-oxotetradecoxy)propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(tetradecanoyloxy)propyl tetradecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(tetradecanoyloxy)propyl tetradecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(tetradecanoyloxy)propyl tetradecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 myristic acid 2,3-di(tetradecanoyloxy)propyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DUXYWXYOBMKGIN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 18.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 722.64244046 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C45H86O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 723.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC 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 2021.10.14 722.64244046 51 0 0 0 0 0 0 0 1 -1