56847419 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 8 6 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 19 20 20 21 21 22 23 23 23 24 24 25 5 6 16 57 26 58 26 6 7 27 8 28 9 29 30 10 31 32 33 34 35 11 36 12 37 13 38 39 14 40 15 41 20 42 43 17 21 44 18 45 46 22 47 22 23 48 49 25 51 24 50 52 26 53 54 25 55 56 1 1 1 1 1 1 2 1 1 1 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 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 1 6 7 27 3 1 6 1 5 8 28 3 1 16 2 17 21 44 3 1 10 8 36 11 12 37 1 1 13 12 40 14 15 41 1 1 18 17 47 22 19 52 1 1 20 15 51 25 24 56 1 1 21 16 50 24 55 25 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 6.501 6.8671 11.1972 9.4651 7.001 6.001 7.8671 5.135 8.7331 4.269 3.403 3.403 2.5369 2.5369 3.403 6.8671 7.7331 8.5991 9.4651 3.403 6.001 9.4651 10.3312 5.135 4.269 10.3312 7.4394 5.5626 8.2656 7.4685 5.5335 4.7365 8.4231 9.27 9.0431 4.269 2.866 4.0135 3.615 2 2 3.615 4.0135 6.3301 8.1316 7.3346 8.5991 9.2531 8.8546 6.001 2.866 10.0021 10.5432 10.9417 5.135 4.269 7.404 11.1972 -4.743 -0.377 4.123 4.123 -3.877 -3.877 -3.377 -3.377 -3.877 -3.877 -3.377 -2.377 -1.877 -0.877 -0.377 0.623 1.123 0.623 2.123 0.623 1.123 1.123 2.623 0.623 1.123 3.623 -4.3154 -4.3154 -2.902 -2.902 -2.902 -2.902 -4.4139 -4.187 -3.34 -4.497 -3.687 -2.4846 -1.7944 -2.187 -0.567 -0.9596 -0.2693 0.313 1.598 1.598 0.003 2.7056 2.0154 1.743 0.933 0.813 2.0404 2.7307 0.003 1.743 -0.687 4.743 3 3 3 5 6 16 7 8 2 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 528 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 2 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 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000808141200010002500004C0000890030000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxy-octadeca-4,8,10,13,16-pentaenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,8E,10Z,13Z,16Z)-18-(3-ethyl-2-oxiranyl)-7-hydroxyoctadeca-4,8,10,13,16-pentaenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>Z</I>,8<I>E</I>,10<I>Z</I>,13<I>Z</I>,16<I>Z</I>)-18-(3-ethyloxiran-2-yl)-7-hydroxyoctadeca-4,8,10,13,16-pentaenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxyoctadeca-4,8,10,13,16-pentaenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-oxidanyl-octadeca-4,8,10,13,16-pentaenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxy-octadeca-4,8,10,13,16-pentaenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H32O4/c1-2-20-21(26-20)17-13-9-7-5-3-4-6-8-11-15-19(23)16-12-10-14-18-22(24)25/h3,5-6,8-13,15,19-21,23H,2,4,7,14,16-18H2,1H3,(H,24,25)/b5-3-,8-6-,12-10-,13-9-,15-11+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HLRMDTFBWRPVNS-LFQVYLJFSA-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 2021.05.07 360.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1C(O1)CC=CCC=CCC=CC=CC(CC=CCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1C(O1)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.23005950 26 3 0 3 5 5 0 0 1 -1