58774257 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 8 8 8 8 6 6 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 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 19 20 21 21 21 21 22 22 23 24 24 24 25 25 25 2 8 59 26 60 26 6 7 27 28 9 29 30 12 31 32 10 11 33 11 34 13 35 36 37 14 38 16 39 15 40 18 41 42 17 43 24 44 45 20 46 20 22 47 48 49 23 25 50 51 23 52 53 54 55 56 26 57 58 1 1 1 1 1 2 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 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 8 1 11 10 33 2 1 9 6 34 11 37 8 2 1 12 7 38 14 15 40 1 1 13 10 39 16 17 43 1 1 18 15 46 20 19 49 1 1 22 19 52 23 21 53 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 57 58 59 60 5.4641 4.5981 8.0622 9.7942 8.9282 8.0622 9.7942 5.4641 7.1962 4.5981 6.3301 10.6603 3.732 11.5263 11.5263 2.866 2.866 12.3923 11.5263 12.3923 9.7942 11.5263 10.6603 2 8.9282 8.9282 8.5297 9.3267 8.4607 7.6636 10.1928 9.3957 6.001 7.1962 4.9966 4.1996 6.3301 10.6603 3.732 12.0632 11.3142 10.9157 2.3291 3.4766 3.0781 12.9292 10.9157 11.3142 12.9292 9.3957 10.1928 12.0632 10.6603 2.31 1.4631 1.69 8.3176 8.7162 4.5981 8.0622 -3.5 -4 4 4 -2.5 -2 -2 -2.5 -2.5 -2 -2 -2.5 -2.5 -2 -1 -2 -1 -0.5 1 0.5 2 2 2.5 -0.5 2.5 3.5 -2.975 -2.975 -1.525 -1.525 -1.525 -1.525 -2.81 -3.12 -1.525 -1.525 -1.38 -3.12 -3.12 -2.31 -0.4174 -1.1077 -2.31 -1.1077 -0.4174 -0.81 1.1077 0.4174 0.81 1.525 1.525 2.31 3.12 0.0369 -0.19 -1.0369 2.6077 1.9174 -4.62 4.62 6 8 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 473 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000C00000814A08002020800000200880020D2080000000020000008080100000800041200010000500004C0000800020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-pentaenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-pentaenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,15<I>E</I>,17<I>R</I>,19<I>Z</I>)-17-hydroperoxydocosa-4,7,10,15,19-pentaenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-pentaenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z,7Z,10Z,15E,17R,19Z)-17-(dioxidanyl)docosa-4,7,10,15,19-pentaenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-pentaenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,12,14-16,19,21,25H,2,4,9-11,13,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,14-12-,15-3-,19-16+/t21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KSRMFSQMWCASKE-OPYBMGHUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.24570956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H34O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=CCC(C=CCCCC=CCC=CCC=CCCC(=O)O)OO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC/C=C\C[C@H](/C=C/CCC/C=C\C/C=C\C/C=C\CCC(=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 2021.05.07 362.24570956 26 1 1 0 5 5 0 0 1 -1