59880339 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 61 62 8 8 8 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 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 12 57 23 24 23 5 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 14 35 36 16 37 38 12 13 39 40 15 41 17 42 43 15 44 45 18 46 21 47 48 19 51 20 49 50 22 52 53 54 55 56 23 58 59 60 61 62 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 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 11 15 41 3 1 14 9 44 15 12 45 1 1 16 10 46 18 19 51 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 61 62 5.4641 8.0622 9.7942 8.9282 8.0622 8.9282 8.0622 9.7942 7.1962 9.7942 4.5981 5.4641 3.732 7.1962 6.3301 10.6603 2.866 10.6603 9.7942 9.7942 2 8.9282 8.9282 8.0622 9.5388 9.1403 7.4516 7.8501 8.3176 8.7162 8.6728 8.2742 10.4048 10.0063 6.5856 6.9841 9.1836 9.5822 4.9966 4.1996 6.001 3.3335 4.1306 7.7331 6.3301 11.1972 3.2646 2.4675 9.5822 9.1836 11.1972 10.0063 10.4048 1.69 1.4631 2.31 4.9272 8.7162 8.3176 7.4422 8.0622 8.6822 4.19 -5.31 -5.31 2.19 2.69 1.19 3.69 0.69 4.19 -0.31 5.69 5.19 5.19 5.19 5.69 -0.81 5.69 -1.81 -2.31 -3.31 5.19 -3.81 -4.81 -6.31 2.0823 2.7726 2.7977 2.1074 1.2977 0.6074 3.5823 4.2726 0.5823 1.2726 4.2977 3.6074 -0.2023 -0.8926 6.165 6.165 4.88 4.715 4.715 5.5 6.31 -0.5 6.165 6.165 -1.7274 -2.4177 -2.12 -3.8926 -3.2023 5.7269 4.88 4.6531 3.88 -3.2274 -3.9177 -6.31 -6.93 -6.31 3 12 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 334 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D208000000002000000808010000080014120001000050000480000810038880800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,14Z)-16-hydroxyicosa-5,14-dienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,14Z)-16-hydroxyeicosa-5,14-dienoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5<I>Z</I>,14<I>Z</I>)-16-hydroxyicosa-5,14-dienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,14Z)-16-hydroxyicosa-5,14-dienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,14Z)-16-oxidanylicosa-5,14-dienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,14Z)-16-hydroxyeicosa-5,14-dienoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H38O3/c1-3-4-17-20(22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-21(23)24-2/h10,12,15,18,20,22H,3-9,11,13-14,16-17,19H2,1-2H3/b12-10-,18-15- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YWNNKZHRRXADOV-VIAVFRAYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.28209507 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H38O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C=CCCCCCCCC=CCCCC(=O)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(/C=C\CCCCCCC/C=C\CCCC(=O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.28209507 24 1 0 1 2 2 0 0 1 -1