16742591 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 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 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 8 8 8 8 9 9 10 11 11 11 11 12 12 13 13 14 15 15 16 16 16 16 17 18 18 19 19 19 20 20 21 21 22 50 22 4 6 23 24 13 25 26 7 9 27 28 7 29 30 10 12 31 32 10 33 34 14 15 35 36 14 37 18 38 39 17 40 17 19 41 42 43 20 44 45 46 47 21 48 22 49 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 6 3 29 7 5 30 1 1 9 5 33 10 8 34 1 1 12 8 37 14 11 39 1 1 13 4 38 18 44 20 2 1 15 11 40 17 16 43 1 1 20 18 48 21 49 22 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 2.5369 3.403 8.5991 7.7331 10.3312 9.4651 10.3312 10.3312 11.1972 11.1972 8.5991 10.3312 6.8671 9.4651 7.7331 8.5991 7.7331 6.001 8.5991 5.135 4.269 3.403 8.2006 8.9976 8.1316 7.3346 9.7206 10.1191 9.4651 10.8681 10.1191 9.7206 11.7341 11.7341 8.9976 8.2006 10.8681 6.8671 9.4651 7.1962 9.2097 8.8112 7.1962 6.001 7.9791 8.5991 9.2191 5.135 4.269 2 3.44 1.94 2.94 3.44 1.94 3.44 2.94 -0.06 1.44 0.44 -1.06 -1.06 2.94 -1.56 -1.56 -3.06 -2.56 3.44 -4.06 2.94 3.44 2.94 2.4651 2.4651 3.915 3.915 2.0477 1.3574 4.06 3.25 0.5226 -0.1677 1.75 0.13 -0.5851 -0.5851 -1.37 2.32 -2.18 -1.25 -3.1677 -2.4774 -2.87 4.06 -4.06 -4.68 -4.06 2.32 4.06 3.13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 435 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D208000000002000000808000000480804000001000010000080000891820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,8Z,11Z,14Z,17Z)-eicosa-2,4,8,11,14,17-hexaenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>E</I>,4<I>E</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>,17<I>Z</I>)-icosa-2,4,8,11,14,17-hexaenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,8Z,11Z,14Z,17Z)-eicosa-2,4,8,11,14,17-hexaenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,16-19H,2,5,8,11,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,17-16+,19-18+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ATSYWCBYQOTHJC-CKWOIFSBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.208930132 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H28O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC=CCC=CCC=CCC=CCCC=CC=CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.208930132 22 0 0 0 6 6 0 0 1 -1