9548886 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 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 18 19 19 20 20 21 22 23 2 11 55 24 56 24 6 8 25 26 7 27 28 9 31 32 10 29 30 33 34 35 15 36 12 17 37 19 38 39 14 16 40 41 20 42 43 21 44 24 45 46 21 47 22 23 48 49 22 50 23 51 52 53 54 1 1 1 1 1 2 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 2 1 1 1 1 1 2 1 2 1 1 1 1 11 1 17 12 37 2 1 10 8 36 15 21 44 1 1 17 11 47 21 52 15 2 1 19 12 50 22 18 53 1 1 20 14 51 23 18 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 7.1962 6.3301 8.0622 9.7942 2.866 2.866 2 3.732 2 3.732 7.1962 8.0622 9.7942 9.7942 4.5981 8.9282 6.3301 9.7942 8.9282 10.6603 5.4641 9.7942 10.6603 8.9282 2.654 2.2554 3.0781 3.4766 3.9441 4.3426 1.788 1.3894 1.38 2 2.62 3.1951 6.6592 8.4607 7.6636 10.4048 10.0063 9.1836 9.5822 4.5981 8.3176 8.7162 6.3301 9.5822 9.1836 8.9282 11.1972 5.4641 10.3312 11.1972 6.3301 8.0622 -2.56 -3.06 4.94 4.94 -3.06 -4.06 -4.56 -2.56 -5.56 -1.56 -1.56 -1.06 2.94 1.94 -1.06 3.44 -1.06 -0.06 -1.56 1.44 -1.56 -1.06 0.44 4.44 -2.4774 -3.1677 -4.6426 -3.9523 -3.1426 -2.4523 -3.9774 -4.6677 -5.56 -6.18 -5.56 -1.25 -1.87 -0.5851 -0.5851 2.8323 3.5226 2.0477 1.3574 -0.44 3.5477 2.8574 -0.44 0.5226 -0.1677 -2.18 1.75 -2.18 -1.37 0.13 -3.68 5.56 5 11 1 0 Compound Canonicalized 5 2010.01.29 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 (5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11R,12E,14Z)-11-hydroperoxyeicosa-5,8,12,14-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>,8<I>Z</I>,11<I>R</I>,12<I>E</I>,14<I>Z</I>)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11R,12E,14Z)-11-(dioxidanyl)icosa-5,8,12,14-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,11R,12E,14Z)-11-hydroperoxyeicosa-5,8,12,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PCGWZQXAGFGRTQ-WXMXURGXSA-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=CC=CC(CC=CCC=CCCCC(=O)O)OO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC/C=C\C=C\[C@@H](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 1 0 4 4 0 0 1 -1