110973 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 9 9 9 9 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 21 21 22 22 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 13 20 21 23 22 24 20 23 24 10 14 20 34 11 18 23 35 12 19 24 36 15 37 38 16 39 40 17 41 42 21 22 43 28 44 45 25 46 47 26 48 49 27 50 51 29 52 53 30 54 55 56 57 58 59 31 60 61 32 62 63 33 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 7 10 14 20 34 3 1 8 11 18 23 35 3 1 9 12 19 24 36 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 9.7942 7.1962 8.0622 10.6603 6.3301 8.9282 11.5263 5.4641 7.1962 12.3923 4.5981 7.1962 8.9282 11.5263 13.2583 3.732 6.3301 5.4641 6.3301 10.6603 8.0622 8.9282 6.3301 8.0622 14.1244 2.866 6.3301 12.3923 4.5981 5.4641 14.9904 2 5.4641 12.0632 5.4641 6.6592 11.9938 12.7908 4.9966 4.1996 7.4082 7.8067 9.4651 11.3142 10.9157 13.6569 12.8598 3.3335 4.1306 6.1181 5.7196 5.6762 6.0747 6.7287 5.9316 8.4607 7.6636 9.1403 9.5388 13.7258 14.5229 3.2646 2.4675 6.5422 6.9407 12.7023 12.9292 12.0823 4.2881 4.0611 4.9081 5.1541 4.9272 5.7741 15.3004 15.5273 14.6804 1.69 1.4631 2.31 5.1541 4.9272 5.7741 2.5 2 0.5 1 3.5 -1 2.5 2 -1 2 2.5 -2 2 3.5 2.5 2 -2.5 1 -0.5 2 2.5 1 2.5 -0.5 2 2.5 -3.5 4 0.5 -1 2.5 2 -4 2.81 2.62 -1.31 1.525 1.525 2.975 2.975 -2.5826 -1.8923 1.69 4.0826 3.3923 2.975 2.975 1.525 1.525 -1.9174 -2.6077 0.4174 1.1077 -0.0251 -0.0251 2.975 2.975 0.4174 1.1077 1.525 1.525 2.975 2.975 -4.0826 -3.3923 3.4631 4.31 4.5369 1.0369 0.19 -0.0369 -0.4631 -1.31 -1.5369 1.9631 2.81 3.0369 2.5369 1.69 1.4631 -3.4631 -4.31 -4.5369 3 3 3 7 8 9 14 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 501 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 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000000000D14A0800202080000040008000090080000000000000000000100000001001200000002000005000002000188C8000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexanoic acid 2,3-bis(2-ethyl-1-oxohexoxy)propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexanoic acid 2,3-bis(2-ethylhexanoyloxy)propyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DGSZGZSCHSQXFV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.36073931 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H50O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=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)OC(=O)C(CC)CCCC 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 2021.10.14 470.36073931 33 3 0 3 0 0 0 0 1 -1