156529 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 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 10 28 29 9 30 31 11 32 33 12 34 13 35 36 14 37 38 39 40 15 41 42 16 43 17 44 20 45 46 19 21 47 48 22 49 50 21 51 52 23 53 54 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 5 6 24 1 1 5 1 7 4 25 2 1 10 7 34 12 14 37 3 1 15 14 43 16 17 44 3 1 20 17 51 21 18 52 3 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 15.1613 2.5369 3.403 15.6613 14.6613 16.5273 13.7953 17.3933 18.2594 12.9292 19.1254 12.0632 19.9914 11.1972 10.3312 9.4651 8.5991 6.001 5.135 7.7331 6.8671 4.269 3.403 16.0997 14.2229 16.9258 16.1288 14.1938 13.3967 16.9948 17.7919 18.6579 17.8608 12.9292 18.7269 19.5239 12.0632 20.3014 20.5284 19.6814 10.7987 11.5957 10.3312 9.4651 8.9976 8.2006 5.6025 6.3996 5.5335 4.7365 7.7331 6.8671 3.8705 4.6675 2 -1.183 -0.317 1.183 -0.317 -0.317 0.183 0.183 -0.317 0.183 -0.317 -0.317 0.183 0.183 -0.317 0.183 -0.317 0.183 -0.317 0.183 -0.317 0.183 -0.317 0.183 -0.7554 -0.7554 0.658 0.658 0.658 0.658 -0.7919 -0.7919 0.658 0.658 -0.937 -0.7919 -0.7919 0.803 -0.3539 0.493 0.7199 -0.7919 -0.7919 0.803 -0.937 0.658 0.658 -0.7919 -0.7919 0.658 0.658 -0.937 0.803 -0.7919 -0.7919 -0.007 5 5 1 1 1 4 5 10 15 20 6 7 12 16 21 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 396 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004C00008000388C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 13-[(2S,3R)-3-pentyl-2-oxiranyl]trideca-5,8,11-trienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 13-[(2<I>S</I>,3<I>R</I>)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 13-[(2S,3R)-3-amyloxiran-2-yl]trideca-5,8,11-trienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/t18-,19+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JBSCUHKPLGKXKH-MOPGFXCFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.23514488 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@@H]1[C@@H](O1)CC=CCC=CCC=CCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.23514488 23 2 2 0 3 0 3 0 1 -1