110956 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 18 18 18 19 19 19 20 20 20 21 21 21 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 10 22 11 23 12 24 13 25 22 23 24 25 10 11 12 13 46 47 48 49 50 51 52 53 18 22 26 54 19 23 27 55 20 24 28 56 21 25 29 57 30 58 59 31 60 61 32 62 63 33 64 65 38 66 67 39 68 69 40 70 71 41 72 73 34 74 75 35 76 77 36 78 79 37 80 81 42 82 83 43 84 85 44 86 87 45 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 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 14 18 22 26 54 3 1 15 19 23 27 55 3 1 16 20 24 28 56 3 1 17 21 25 29 57 3 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 8.9282 10.6603 7.1962 8.9282 10.4282 11.5263 6.3301 7.4282 8.9282 9.4282 9.7942 8.0622 8.4282 8.9282 12.3923 5.4641 8.9282 9.4282 13.2583 4.5981 8.4282 9.4282 11.5263 6.3301 8.4282 7.9282 12.3923 5.4641 9.9282 8.9282 14.1244 3.732 8.9282 9.4282 14.9904 2.866 8.4282 7.4282 13.2583 4.5981 10.4282 8.9282 15.8564 2 8.9282 9.9032 9.9032 10.1928 9.3957 7.6636 8.4607 7.9533 7.9533 9.5482 11.8554 5.4641 8.3082 9.9032 9.9032 13.6569 12.8598 4.1996 4.9966 7.9533 7.9533 8.0359 7.3456 11.7817 12.1803 6.0747 5.6762 9.8205 10.5108 8.4533 8.4533 13.7258 14.5229 4.1306 3.3335 9.4032 9.4032 9.9032 9.9032 15.3889 14.5919 2.4675 3.2646 7.9533 7.9533 6.8913 7.1182 7.9651 12.9483 13.7953 13.5683 4.9081 4.0611 4.2881 10.9651 10.7382 9.8913 8.3913 8.6182 9.4651 15.5464 16.3933 16.1664 2.31 1.4631 1.69 9.4651 9.2382 8.3913 -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 -4.3301 0.5 -0.5 4.3301 -2.5981 0.5 -0.5 2.5981 -3.4641 -1 1 3.4641 -5.1962 -0 -0 5.1962 -6.0622 0.5 -0.5 6.0622 -4.3301 -1.5 1.5 4.3301 -6.9282 -0 -0 6.9282 -1.2646 -0.4675 0.9749 0.9749 -0.9749 -0.9749 1.2646 0.4675 -3.4641 -0.31 -0.62 3.4641 -4.7287 -3.9316 0.9749 0.9749 -0.9749 -0.9749 4.7287 3.9316 -2.8535 -3.252 -0.8923 -1.5826 0.8923 1.5826 2.8535 3.252 -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 -4.0201 -4.8671 -4.6401 -2.0369 -1.81 -0.9631 2.0369 1.81 0.9631 4.0201 4.8671 4.6401 -6.6182 -7.4651 -7.2382 -0.5369 -0.31 0.5369 0.5369 0.31 -0.5369 6.6182 7.4651 7.2382 3 3 3 3 14 15 16 17 26 27 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 677 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 32 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000000000000000000000000000000000000001A00000000000F00A0800202080000040008000090080000000000000000000100000000001200000002000005000000000188C8000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexanoic acid [3-(2-ethyl-1-oxohexoxy)-2,2-bis[(2-ethyl-1-oxohexoxy)methyl]propyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexanoic acid [3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C37H68O8/c1-9-17-21-29(13-5)33(38)42-25-37(26-43-34(39)30(14-6)22-18-10-2,27-44-35(40)31(15-7)23-19-11-3)28-45-36(41)32(16-8)24-20-12-4/h29-32H,9-28H2,1-8H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DRRMRHKHTQRWMB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 11.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 640.49141912 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C37H68O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 640.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC 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 2021.10.14 640.49141912 45 4 0 4 0 0 0 0 1 -1