54123061 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 8 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 20 21 21 21 22 22 23 24 24 24 6 43 7 44 17 58 25 59 25 7 8 26 9 27 13 28 29 16 30 31 11 12 32 33 15 34 35 14 36 37 14 38 41 17 39 40 18 42 45 46 19 47 22 48 49 21 23 50 51 24 52 53 23 54 55 25 56 57 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 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 1 7 8 26 3 1 7 2 6 9 27 3 1 13 8 38 14 12 41 3 1 16 9 42 18 19 47 3 1 22 19 54 23 20 55 3 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 10.3312 11.1972 2.5369 20.7235 19.8574 10.3312 11.1972 9.4651 12.0632 6.001 5.135 6.8671 8.5991 7.7331 4.269 12.9292 3.403 13.7953 14.6613 17.2594 18.1254 15.5273 16.3933 18.9914 19.8574 10.8681 10.6603 9.8637 9.0666 11.6647 12.4617 6.3996 5.6025 4.7365 5.5335 6.4685 7.2656 8.5991 4.6675 3.8705 7.7331 12.9292 9.7942 11.7341 3.0044 3.8015 13.7953 15.0598 14.2628 16.8608 17.6579 18.5239 17.7269 15.5273 16.3933 18.5929 19.3899 2 21.2604 -1.25 1.25 0.25 -0.25 1.25 -0.25 0.25 0.25 -0.25 0.25 -0.25 -0.25 -0.25 0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 -0.25 0.25 -0.25 0.25 -0.56 0.56 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 -0.87 0.7249 0.7249 0.87 0.87 -1.56 1.56 -0.7249 -0.7249 -0.87 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.87 0.87 -0.7249 -0.7249 -0.06 0.06 3 3 1 1 1 6 7 13 16 22 1 2 14 18 23 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 401 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000800000200880020D2080000000020000008080100000801101200010000400004C0000900038840000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 11,12,20-trihydroxyicosa-5,8,14-trienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 11,12,20-trihydroxyeicosa-5,8,14-trienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 11,12,20-trihydroxyicosa-5,8,14-trienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 11,12,20-trihydroxyicosa-5,8,14-trienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 11,12,20-tris(oxidanyl)icosa-5,8,14-trienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 11,12,20-trihydroxyeicosa-5,8,14-trienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H34O5/c21-17-13-9-5-4-7-11-15-19(23)18(22)14-10-6-2-1-3-8-12-16-20(24)25/h1,3,6-7,10-11,18-19,21-23H,2,4-5,8-9,12-17H2,(H,24,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NPBISKIDYJLTBE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.24062418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H34O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CCC=CCC(C(CC=CCC=CCCCC(=O)O)O)O)CCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CCC=CCC(C(CC=CCC=CCCCC(=O)O)O)O)CCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.24062418 25 2 0 2 3 0 3 0 1 -1