18710570 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 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 23 24 24 24 6 43 22 24 22 5 6 25 26 7 27 28 8 29 9 30 31 10 32 33 34 35 13 36 12 14 37 38 15 39 40 16 41 42 22 44 45 18 46 20 47 18 21 48 49 50 20 23 51 52 53 23 54 55 56 57 58 1 1 1 1 2 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 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 1 4 8 29 3 1 8 6 32 10 36 13 2 1 15 12 46 18 50 17 2 1 16 13 47 20 53 19 2 1 21 17 54 23 55 19 2 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 5.4641 19.3205 18.4545 4.5981 3.732 5.4641 2.866 6.3301 2 7.1962 16.7224 15.8564 8.0622 17.5885 14.9904 8.9282 13.2583 14.1244 10.6603 9.7942 12.3923 18.4545 11.5263 20.1865 4.9966 4.1996 3.3335 4.1306 6.001 3.2646 2.4675 6.3301 1.69 1.4631 2.31 7.1962 17.121 16.3239 15.4579 16.2549 8.4607 7.6636 4.9272 17.1899 17.987 14.9904 8.9282 13.6569 12.8598 14.1244 10.2617 11.0588 9.7942 12.3923 11.5263 20.4965 20.7235 19.8765 -1.095 -0.095 1.405 0.405 -0.095 -0.095 0.405 0.405 -0.095 -0.095 0.405 -0.095 0.405 -0.095 0.405 -0.095 0.405 -0.095 -0.095 0.405 -0.095 0.405 0.405 0.405 0.8799 0.8799 -0.5699 -0.5699 -0.405 0.8799 0.8799 1.025 0.4419 -0.405 -0.6319 -0.715 0.8799 0.8799 -0.5699 -0.5699 0.8799 0.8799 -1.405 -0.5699 -0.5699 1.025 -0.715 0.8799 0.8799 -0.715 -0.5699 -0.5699 1.025 -0.715 1.025 -0.1319 0.715 0.9419 3 6 1 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 405 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D208000000002000000808010000080014120001000050000480000810038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5E,8E,11E,14E)-16-hydroxyicosa-5,8,11,14-tetraenoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,11E,14E)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5<I>E</I>,8<I>E</I>,11<I>E</I>,14<I>E</I>)-16-hydroxyicosa-5,8,11,14-tetraenoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5E,8E,11E,14E)-16-hydroxyicosa-5,8,11,14-tetraenoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5E,8E,11E,14E)-16-oxidanylicosa-5,8,11,14-tetraenoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,11E,14E)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H34O3/c1-3-4-17-20(22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-21(23)24-2/h5-6,9-12,15,18,20,22H,3-4,7-8,13-14,16-17,19H2,1-2H3/b6-5+,11-9+,12-10+,18-15+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YMKQAOASLWAGQH-CAIYEUBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.25079494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H34O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C=CCC=CCC=CCC=CCCCC(=O)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(/C=C/C/C=C/C/C=C/C/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 2021.05.07 334.25079494 24 1 0 1 4 4 0 0 1 -1