53774458 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 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 5 50 7 51 24 56 24 6 7 25 13 26 27 16 28 9 10 29 30 11 31 32 18 33 34 19 35 36 14 15 37 38 15 39 17 40 41 42 20 43 24 44 45 46 47 48 21 49 22 52 23 53 23 54 55 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 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 5 1 6 7 25 3 1 7 2 5 16 28 3 1 13 6 39 15 12 42 3 1 16 7 43 20 22 52 3 1 19 11 49 21 23 53 3 1 22 20 54 23 21 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 9.4651 10.3312 2.5369 3.403 9.4651 8.5991 10.3312 18.1254 17.2594 18.9914 16.3933 6.001 7.7331 5.135 6.8671 11.1972 4.269 19.8574 15.5273 12.0632 14.6613 12.9292 13.7953 3.403 10.0021 8.9976 8.2006 10.8681 17.7269 18.5239 17.6579 16.8608 19.3899 18.5929 15.9948 16.7919 5.6025 6.3996 7.7331 5.5335 4.7365 6.8671 11.1972 3.8705 4.6675 19.5474 20.3944 20.1674 15.5273 8.9282 10.8681 12.0632 14.6613 12.9292 13.7953 2 -1.25 1.25 -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 0.7249 0.7249 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 -0.7249 -0.7249 -0.7869 -0.56 0.2869 0.87 -1.56 1.56 0.87 -0.87 -0.87 0.87 0.06 3 3 1 1 1 1 5 7 13 16 19 22 1 2 15 20 21 23 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 421 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000809141200010000500004C0000990038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8,9-dihydroxyicosa-5,10,12,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8,9-dihydroxyeicosa-5,10,12,14-tetraenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 8,9-dihydroxyicosa-5,10,12,14-tetraenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 8,9-dihydroxyicosa-5,10,12,14-tetraenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 8,9-bis(oxidanyl)icosa-5,10,12,14-tetraenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8,9-dihydroxyeicosa-5,10,12,14-tetraenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-10,12-13,15,18-19,21-22H,2-5,11,14,16-17H2,1H3,(H,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DQXRNHUNJKCWSD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 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 2019.06.18 C20H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CC=CC=CC(C(CC=CCCCC(=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CC=CC=CC(C(CC=CCCCC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 24 2 0 2 4 0 4 0 1 -1