92070 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 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 14 24 15 25 22 63 24 25 8 10 14 26 9 11 15 27 12 28 29 13 30 31 18 32 33 19 34 35 16 36 37 17 38 39 40 41 42 43 20 44 45 21 46 47 48 49 50 51 52 53 54 55 56 57 58 59 23 24 60 25 61 62 1 1 1 1 1 1 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 6 8 10 14 26 3 1 7 9 11 15 27 3 1 22 3 23 24 60 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 11.5263 7.1962 9.7942 10.6603 8.0622 13.2583 5.4641 14.1244 4.5981 13.2583 5.4641 14.9904 3.732 12.3923 6.3301 15.8564 2.866 14.1244 4.5981 16.7224 2 9.7942 8.9282 10.6603 8.0622 13.7953 5.4641 14.5229 13.7258 4.1996 4.9966 12.6477 13.0463 6.0747 5.6762 14.5919 15.3889 4.1306 3.3335 12.7908 11.9938 5.9316 6.7287 16.2549 15.4579 2.4675 3.2646 13.8144 14.6613 14.4344 4.9081 4.0611 4.2881 16.4124 17.2594 17.0324 2.31 1.4631 1.69 9.2573 9.3267 8.5297 9.2573 -0.25 0.25 -1.25 1.25 -1.25 -0.25 0.25 0.25 -0.25 -1.25 1.25 -0.25 0.25 0.25 -0.25 0.25 -0.25 -1.75 1.75 -0.25 0.25 -0.25 0.25 0.25 -0.25 -0.56 -0.37 0.7249 0.7249 -0.7249 -0.7249 -1.1423 -1.8326 1.1423 1.8326 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 -2.2869 -2.06 -1.2131 2.2869 2.06 1.2131 -0.7869 -0.56 0.2869 0.7869 0.56 -0.2869 -0.56 0.7249 0.7249 -1.56 3 3 3 6 7 22 10 11 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 356 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000D14A08002020800000600080000900802000000000000000001400000011016000000024000052000030001C3C0000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2-ethylhexyl) 2-hydroxybutanedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxybutanedioic acid bis(2-ethylhexyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2-ethylhexyl) 2-hydroxybutanedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2-ethylhexyl) 2-hydroxybutanedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2-ethylhexyl) 2-oxidanylbutanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxysuccinic acid bis(2-ethylhexyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H38O5/c1-5-9-11-16(7-3)14-24-19(22)13-18(21)20(23)25-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZDVFAKWEMOAQQR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.27192431 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H38O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.27192431 25 3 0 3 0 0 0 0 1 -1