52921883 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 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 19 20 21 21 22 4 5 23 53 23 5 6 24 8 25 7 26 27 9 28 29 11 30 10 31 32 12 33 34 13 35 36 37 38 14 39 16 40 17 18 41 42 20 45 21 43 44 23 46 47 20 22 48 49 51 22 50 52 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 4 1 6 5 24 2 1 5 1 8 4 25 2 1 8 5 30 11 35 13 2 1 13 11 39 14 40 16 2 1 16 14 45 20 19 51 1 1 21 17 50 22 19 52 1 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 9.0991 5.135 3.403 9.5991 8.5991 10.4651 11.3312 7.7331 12.1972 13.0632 6.8671 13.9292 6.001 5.135 3.403 4.269 3.403 4.269 3.403 3.403 2.5369 2.5369 4.269 10.0375 8.1607 10.8637 10.0666 10.9326 11.7297 7.7331 12.5957 11.7987 12.6647 13.4617 6.8671 14.2392 14.4662 13.6192 6.001 5.135 2.7924 3.1909 4.0135 3.615 4.269 4.8796 4.481 3.615 4.0135 2 2.866 2 5.135 1.884 -3.25 -3.25 2.75 2.75 3.25 2.75 3.25 3.25 2.75 2.75 3.25 3.25 2.75 -1.25 3.25 -0.25 -1.75 1.75 2.75 0.25 1.25 -2.75 2.3116 2.3116 3.725 3.725 2.275 2.275 3.87 3.725 3.725 2.275 2.275 2.13 2.7131 3.56 3.7869 3.87 2.13 -1.1423 -1.8326 -0.3577 0.3326 3.87 -1.8577 -1.1674 1.1674 1.8577 -0.06 3.06 1.56 -3.87 6 5 4 5 6 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 432 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000808041200210002500004C00008A00388C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyl-2-oxiranyl]trideca-5,8,10,12-tetraenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>,8<I>Z</I>,10<I>E</I>,12<I>E</I>)-13-[(2<I>S</I>,3<I>S</I>)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10E,12E)-13-[(2S,3S)-3-amyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 URDQSJSEGRMOIT-FDMWOPBLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.21949481 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H30O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1C(O1)C=CC=CC=CCC=CCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@H]1[C@@H](O1)/C=C/C=C/C=C\C/C=C\CCCC(=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 2021.05.07 318.21949481 23 2 2 0 4 4 0 0 1 -1