5280892 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 10 10 10 10 11 12 12 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 19 20 20 21 22 22 23 2 12 55 24 56 24 6 7 25 26 8 27 28 9 29 30 13 31 32 11 33 11 12 34 35 36 16 37 38 39 40 15 17 41 42 18 43 44 20 45 24 46 47 21 48 21 22 49 50 23 51 52 23 53 54 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 12 1 10 16 37 1 1 9 7 33 11 10 36 1 1 16 12 45 20 51 23 2 1 18 15 48 21 19 52 1 1 22 19 53 23 20 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 6.3301 5.4641 8.0622 9.7942 2.866 2.866 3.732 2 3.732 5.4641 4.5981 6.3301 2 9.7942 9.7942 7.1962 8.9282 10.6603 9.7942 8.0622 10.6603 9.7942 8.9282 8.9282 2.2554 2.654 3.4766 3.0781 4.3426 3.9441 1.3894 1.788 3.1951 5.8626 5.0656 4.5981 6.8671 2.62 2 1.38 10.0063 10.4048 9.5822 9.1836 7.1962 8.7162 8.3176 11.1972 9.1836 9.5822 8.0622 11.1972 10.3312 8.9282 5.4641 8.0622 0.06 -0.44 -4.94 -4.94 3.06 4.06 2.56 4.56 1.56 1.56 1.06 1.06 5.56 -2.94 -1.94 1.56 -3.44 -1.44 0.06 1.06 -0.44 1.06 1.56 -4.44 3.1677 2.4774 3.9523 4.6426 2.4523 3.1426 4.6677 3.9774 1.25 2.0349 2.0349 0.44 0.75 5.56 6.18 5.56 -3.5226 -2.8323 -1.3574 -2.0477 2.18 -2.8574 -3.5477 -1.75 0.1677 -0.5226 0.44 -0.13 1.37 2.18 -1.06 -5.56 5 12 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 (5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,10E,12S,14Z)-12-hydroperoxyeicosa-5,8,10,14-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>,8<I>Z</I>,10<I>E</I>,12<I>S</I>,14<I>Z</I>)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,10E,12S,14Z)-12-(dioxidanyl)icosa-5,8,10,14-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,10E,12S,14Z)-12-hydroperoxyeicosa-5,8,10,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZIOZYRSDNLNNNJ-LQWMCKPYSA-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(C=CC=CCC=CCCCC(=O)O)OO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C[C@@H](/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 2021.10.14 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