54493414 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 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 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 16 17 18 18 20 20 21 21 21 22 22 23 23 24 4 18 19 57 19 58 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 19 35 36 17 37 13 15 38 39 16 40 41 17 18 44 45 20 42 43 21 46 47 48 22 49 23 50 51 52 53 24 54 24 55 56 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 18 1 14 22 49 3 1 11 9 37 17 14 48 3 1 20 15 50 23 24 55 3 1 22 18 54 24 23 56 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 9.7942 19.3205 18.4545 8.9282 14.9904 15.8564 14.1244 16.7224 13.2583 17.5885 12.3923 4.5981 3.732 10.6603 5.4641 2.866 11.5263 9.7942 18.4545 6.3301 2 8.9282 7.1962 8.0622 14.5919 15.3889 16.2549 15.4579 14.5229 13.7258 16.3239 17.121 12.8598 13.6569 17.987 17.1899 12.3923 4.1996 4.9966 4.1306 3.3335 5.8626 5.0656 11.0588 10.2617 2.4675 3.2646 11.5263 9.2573 6.3301 2.31 1.4631 1.69 8.9282 7.1962 8.0622 19.8574 8.9282 -0.19 1.31 -0.19 -0.69 0.81 1.31 1.31 0.81 0.81 1.31 1.31 0.81 1.31 1.31 1.31 0.81 0.81 0.81 0.81 0.81 1.31 1.31 1.31 0.81 0.3351 0.3351 1.785 1.785 1.785 1.785 0.3351 0.3351 0.3351 0.3351 1.785 1.785 1.93 0.3351 0.3351 1.785 1.785 1.785 1.785 1.785 1.785 0.3351 0.3351 0.19 0.5 0.19 1.8469 1.62 0.7731 1.93 1.93 0.19 1 -1.31 1 3 1 1 11 18 20 22 17 14 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 372 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000C00000814A08002020800000200880020D2080000000020000008080100000808041200010000500004C00008800388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-hydroperoxyicosa-8,12,14-trienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-hydroperoxyeicosa-8,12,14-trienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-hydroperoxyicosa-8,12,14-trienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-hydroperoxyicosa-8,12,14-trienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-(dioxidanyl)icosa-8,12,14-trienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-hydroperoxyeicosa-8,12,14-trienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H34O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h7,10-11,13-14,16,19,23H,2-6,8-9,12,15,17-18H2,1H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XXJNUAYGKYFCTM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.24570956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H34O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC=CC=CC(CC=CCCCCCCC(=O)O)OO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC=CC=CC(CC=CCCCCCCC(=O)O)OO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.24570956 24 1 0 1 3 0 3 0 1 -1