13462126 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 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 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 3 14 24 55 56 24 6 7 25 26 8 27 28 11 29 30 12 31 32 10 15 33 34 17 35 36 18 37 38 39 40 14 16 41 42 20 43 16 44 45 24 46 47 19 48 21 49 50 22 51 23 52 23 53 54 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 14 1 13 20 43 3 1 11 7 37 18 48 19 2 1 15 9 44 16 45 13 2 1 20 14 51 22 53 23 2 1 21 19 52 23 54 22 2 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 12.3923 19.3205 11.5263 18.4545 4.5981 3.732 5.4641 2.866 15.8564 16.7224 6.3301 2 13.2583 12.3923 14.9904 14.1244 17.5885 7.1962 8.0622 11.5263 8.9282 10.6603 9.7942 18.4545 4.9966 4.1996 3.3335 4.1306 5.0656 5.8626 3.2646 2.4675 15.4579 16.2549 17.121 16.3239 6.3301 1.69 1.4631 2.31 13.6569 12.8598 11.8554 14.9904 14.1244 17.1899 17.987 7.1962 8.4607 7.6636 11.5263 8.9282 10.6603 9.7942 19.8574 11.5263 -0.69 0.31 -1.19 1.81 0.81 0.31 0.31 0.81 0.31 0.81 0.81 0.31 0.81 0.31 0.81 0.31 0.31 0.31 0.81 0.81 0.31 0.31 0.81 0.81 1.285 1.285 -0.1649 -0.1649 -0.1649 -0.1649 1.285 1.285 -0.1649 -0.1649 1.285 1.285 1.43 0.8469 0 -0.2269 1.285 1.285 0 1.43 -0.31 -0.1649 -0.1649 -0.31 1.285 1.285 1.43 -0.31 -0.31 1.43 0.62 -1.81 3 14 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 408 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000C00000814A08002020800000200880020D2080000000020000008080100000808041200010000500004C0000880038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E,9E,11E,14E)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E,9E,11E,14E)-8-hydroperoxyeicosa-5,9,11,14-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>E</I>,9<I>E</I>,11<I>E</I>,14<I>E</I>)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E,9E,11E,14E)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E,9E,11E,14E)-8-(dioxidanyl)icosa-5,9,11,14-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E,9E,11E,14E)-8-hydroperoxyeicosa-5,9,11,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6+,10-9+,14-11+,16-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QQUFCXFFOZDXLA-MWVQPJOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)OO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC/C=C/C/C=C/C=C/C(C/C=C/CCCC(=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 2021.05.07 336.23005950 24 1 0 1 4 4 0 0 1 -1