6438881 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 20 13 43 2 1 11 7 37 18 19 48 1 1 15 9 44 16 45 13 2 1 20 14 51 22 23 53 1 1 21 19 52 23 22 54 1 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 8.9282 15.8564 9.7942 14.9904 2.866 2.866 3.732 2 12.3923 13.2583 3.732 2 9.7942 8.9282 11.5263 10.6603 14.1244 4.5981 5.4641 8.0622 6.3301 7.1962 7.1962 14.9904 2.2554 2.654 3.4766 3.0781 4.3426 3.9441 1.3894 1.788 11.9938 12.7908 13.6569 12.8598 3.1951 2.62 2 1.38 10.1928 9.3957 9.4651 11.5263 10.6603 13.7258 14.5229 4.5981 5.8626 5.0656 8.0622 6.3301 6.6592 7.7331 16.3933 9.7942 -1.44 -0.44 -1.94 1.06 0.06 1.06 -0.44 1.56 -0.44 0.06 -1.44 2.56 0.06 -0.44 0.06 -0.44 -0.44 -1.94 -1.44 0.06 -1.94 -0.44 -1.44 0.06 0.1677 -0.5226 0.9523 1.6426 -0.5477 0.1426 1.6677 0.9774 -0.9149 -0.9149 0.5349 0.5349 -1.75 2.56 3.18 2.56 0.5349 0.5349 -0.75 0.68 -1.06 -0.9149 -0.9149 -2.56 -0.9651 -0.9651 0.68 -2.56 -0.13 -1.75 -0.13 -2.56 5 14 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 408 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000C00000814A08002020800000200880020D2080000000020000008080100000808041200010000500004C0000880038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8R,9Z,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8R,9Z,11Z,14Z)-8-hydroperoxyeicosa-5,9,11,14-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>E</I>,8<I>R</I>,9<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8R,9Z,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8R,9Z,11Z,14Z)-8-(dioxidanyl)icosa-5,9,11,14-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8R,9Z,11Z,14Z)-8-hydroperoxyeicosa-5,9,11,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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-/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QQUFCXFFOZDXLA-MXXZJCMTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.23005950 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H32O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)OO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C/C=C\C=C/[C@@H](C/C=C/CCCC(=O)O)OO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.23005950 24 1 1 0 4 4 0 0 1 1