6439531 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 8 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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 24 7 37 10 43 15 52 25 59 25 7 8 26 27 10 28 9 29 30 11 31 32 12 33 13 34 35 14 36 39 40 41 15 38 16 42 17 44 45 19 46 20 22 47 48 21 51 24 49 50 23 53 54 23 55 58 25 56 57 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 2 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 2 1 1 1 1 1 7 1 6 10 28 3 1 10 2 7 12 33 3 1 15 3 14 16 42 3 1 12 10 36 14 38 15 2 1 17 16 46 19 51 21 2 1 22 18 55 23 58 21 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 59 15.5273 14.6613 12.0632 2.5369 3.403 16.3933 15.5273 17.2594 18.1254 14.6613 18.9914 13.7953 19.8574 12.9292 12.0632 11.1972 10.3312 6.001 9.4651 5.135 8.5991 6.8671 7.7331 4.269 3.403 15.9948 16.7919 16.0643 17.6579 16.8608 17.7269 18.5239 14.1244 19.3899 18.5929 13.7953 16.0643 12.9292 19.5474 20.3944 20.1674 12.6002 14.1244 10.7987 11.5957 10.3312 5.6025 6.3996 5.5335 4.7365 9.4651 11.5263 8.9976 8.2006 6.8671 3.8705 4.6675 7.7331 2 1.25 -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 -0.7249 -0.7249 0.56 0.7249 0.7249 -0.7249 -0.7249 -0.56 0.7249 0.7249 0.87 1.56 -0.87 -0.7869 -0.56 0.2869 0.56 -1.56 -0.7249 -0.7249 0.87 -0.7249 -0.7249 0.7249 0.7249 -0.87 1.56 0.7249 0.7249 0.87 -0.7249 -0.7249 -0.87 0.06 3 3 3 7 10 15 1 2 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 414 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500004C00009100388C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,12E)-11,14,15-trihydroxyeicosa-5,8,12-trienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>E</I>,8<I>E</I>,12<I>E</I>)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,12E)-11,14,15-tris(oxidanyl)icosa-5,8,12-trienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E,8E,12E)-11,14,15-trihydroxyeicosa-5,8,12-trienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4+,10-7+,16-15+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YCFPVUKKIWMCJK-DQHCSFNSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.24062418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H34O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C(C=CC(CC=CCC=CCCCC(=O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C(/C=C/C(C/C=C/C/C=C/CCCC(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.24062418 25 3 0 3 3 3 0 0 1 -1