5353279 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 3 1 5 1 4 7 25 3 1 10 7 34 12 37 14 2 1 15 14 43 16 44 17 2 1 20 17 51 21 52 18 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 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 3 3 4 5 6 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004C00008000388C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,11E)-13-(3-pentyl-2-oxiranyl)trideca-5,8,11-trienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>E</I>,8<I>E</I>,11<I>E</I>)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E,8E,11E)-13-(3-amyloxiran-2-yl)trideca-5,8,11-trienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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)/b6-4+,9-7+,13-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JBSCUHKPLGKXKH-JFGLUDJCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.23514488 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H32O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1C(O1)C/C=C/C/C=C/C/C=C/CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.23514488 23 2 0 2 3 3 0 0 1 -1