59136572 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 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 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 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 40 40 40 41 41 41 6 7 38 106 39 107 38 39 8 14 42 9 15 43 10 44 45 11 46 47 12 48 49 13 50 51 16 52 53 17 54 55 22 56 57 23 58 59 18 60 61 19 62 63 20 64 65 21 66 67 24 68 69 25 70 71 26 72 27 73 30 74 75 31 76 77 28 78 29 79 32 80 81 33 82 83 38 84 85 39 86 87 34 88 89 35 90 91 36 92 93 37 94 95 40 96 97 41 98 99 100 101 102 103 104 105 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 6 1 8 14 42 3 1 7 1 9 15 43 3 1 22 14 72 26 78 28 2 1 23 15 73 27 79 29 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 9.7942 4.5981 14.9904 6.3301 13.2583 8.9282 10.6603 8.9282 10.6603 8.0622 11.5263 8.0622 11.5263 8.0622 11.5263 7.1962 12.3923 7.1962 12.3923 6.3301 13.2583 7.1962 12.3923 6.3301 13.2583 6.3301 13.2583 5.4641 14.1244 5.4641 14.1244 4.5981 14.9904 3.732 15.8564 2.866 16.7224 5.4641 14.1244 2 17.5885 9.4651 10.6603 9.1403 9.5388 10.0497 10.4482 7.8501 7.4516 12.1369 11.7383 8.2742 8.6728 10.9157 11.3142 8.4607 7.6636 11.9248 11.1278 6.9841 6.5856 13.0029 12.6044 7.4082 7.8067 11.7817 12.1803 6.1181 5.7196 13.8689 13.4704 7.1962 12.3923 6.5422 6.9407 12.6477 13.0463 6.3301 13.2583 5.0656 5.8626 13.7258 14.5229 5.252 4.8535 14.7349 14.3364 4.9966 4.1996 15.3889 14.5919 3.3335 4.1306 15.4579 16.2549 3.2646 2.4675 17.121 16.3239 1.69 1.4631 2.31 17.2785 18.1254 17.8985 4.5981 14.9904 4 -4 -4 -4 -4 3.5 3.5 2.5 2.5 2 2 1 1 4 4 0.5 0.5 -0.5 -0.5 -1 -1 3.5 3.5 -2 -2 4 4 3.5 3.5 -2.5 -2.5 4 4 3.5 3.5 4 4 -3.5 -3.5 3.5 3.5 3.19 4.12 1.9174 2.6077 2.6077 1.9174 2.5826 1.8923 1.8923 2.5826 0.4174 1.1077 1.1077 0.4174 4.475 4.475 4.475 4.475 1.0826 0.3923 0.3923 1.0826 -1.0826 -0.3923 -0.3923 -1.0826 -0.4174 -1.1077 -1.1077 -0.4174 2.88 2.88 -2.5826 -1.8923 -1.8923 -2.5826 4.62 4.62 3.025 3.025 3.025 3.025 -1.9174 -2.6077 -2.6077 -1.9174 4.475 4.475 4.475 4.475 3.025 3.025 3.025 3.025 4.475 4.475 4.475 4.475 4.0369 3.19 2.9631 2.9631 3.19 4.0369 -4.62 -4.62 3 3 6 7 8 9 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 588 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 32 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-10-[(E)-1-(8-carboxyoctyl)non-3-enoxy]octadec-12-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-10-[(E)-17-carboxyheptadec-6-en-9-yl]oxy-12-octadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-10-[(<I>E</I>)-17-carboxyheptadec-6-en-9-yl]oxyoctadec-12-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-10-[(E)-17-carboxyheptadec-6-en-9-yl]oxyoctadec-12-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-10-[(E)-18-oxidanyl-18-oxidanylidene-octadec-6-en-9-yl]oxyoctadec-12-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-10-[(E)-1-(8-carboxyoctyl)non-3-enoxy]octadec-12-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C36H66O5/c1-3-5-7-9-15-21-27-33(29-23-17-11-13-19-25-31-35(37)38)41-34(28-22-16-10-8-6-4-2)30-24-18-12-14-20-26-32-36(39)40/h15-16,21-22,33-34H,3-14,17-20,23-32H2,1-2H3,(H,37,38)(H,39,40)/b21-15+,22-16+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OIPYQZYNPGNSJP-YHARCJFQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 12.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.49102520 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C36H66O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC(CCCCCCCCC(=O)O)OC(CCCCCCCCC(=O)O)CC=CCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C/CC(OC(C/C=C/CCCCC)CCCCCCCCC(=O)O)CCCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.49102520 41 2 0 2 2 2 0 0 1 -1