59136571 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 99 100 101 102 103 104 105 106 107 108 109 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 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 22 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 39 39 39 41 41 41 6 9 38 108 40 109 38 40 7 8 42 10 43 44 11 45 46 12 16 47 13 48 49 15 50 51 14 52 53 18 54 55 17 56 57 19 58 59 25 60 61 20 62 63 21 64 65 22 66 67 23 68 69 24 70 71 26 72 73 27 74 75 28 76 77 31 78 29 79 80 30 81 82 33 83 84 36 85 86 35 87 88 32 89 34 90 91 38 92 93 37 94 95 40 96 97 98 99 100 39 101 102 41 103 104 105 106 107 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 1 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 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 7 8 42 3 1 9 1 12 16 47 3 1 25 16 78 31 89 32 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 99 100 101 102 103 104 105 106 107 108 109 12.0632 2.5369 17.2594 3.403 15.5273 11.1972 10.3312 11.1972 12.9292 9.4651 10.3312 12.9292 8.5991 13.7953 10.3312 13.7953 13.7953 7.7331 9.4651 14.6613 6.8671 9.4651 14.6613 6.001 14.6613 8.5991 15.5273 5.135 8.5991 15.5273 15.5273 16.3933 4.269 17.2594 16.3933 7.7331 18.1254 3.403 18.9914 16.3933 19.8574 11.1972 10.7297 9.9326 11.4092 11.8078 12.3923 9.0666 9.8637 10.1191 9.7206 12.3187 12.7172 8.9976 8.2006 14.4058 14.0073 10.5432 10.9417 14.1938 13.3967 13.1847 13.5832 7.3346 8.1316 9.2531 8.8546 15.2719 14.8733 7.2656 6.4685 9.6772 10.0757 14.0507 14.4492 5.6025 6.3996 14.6613 8.3871 7.9885 16.1379 15.7394 5.5335 4.7365 8.8112 9.2097 14.9167 15.3153 15.5273 15.9948 16.7919 3.8705 4.6675 17.6579 16.8608 17.0039 16.6054 7.4231 7.1962 8.0431 17.7269 18.5239 19.3899 18.5929 19.5474 20.3944 20.1674 2 17.2594 3.81 3.31 -4.19 4.81 -4.19 3.31 3.81 2.31 3.31 3.31 1.81 2.31 3.81 1.81 0.81 3.81 0.81 3.31 0.31 0.31 3.81 -0.69 -0.69 3.31 3.31 -1.19 -1.19 3.81 -2.19 -2.19 3.81 3.31 3.31 3.81 -2.69 -2.69 3.31 3.81 3.81 -3.69 3.31 3.93 4.285 4.285 1.7274 2.4177 3 2.835 2.835 2.3926 1.7023 2.4177 1.7274 4.285 4.285 1.7023 2.3926 0.2274 0.9177 4.285 4.285 0.9177 0.2274 2.835 2.835 0.8926 0.2023 0.2023 0.8926 4.285 4.285 -1.2726 -0.5823 -0.5823 -1.2726 2.835 2.835 2.69 -0.6074 -1.2977 -1.2977 -0.6074 4.285 4.285 -2.7726 -2.0823 -2.0823 -2.7726 4.43 2.835 2.835 2.835 2.835 4.285 4.285 -2.7977 -2.1074 -2.1531 -3 -3.2269 2.835 2.835 4.285 4.285 2.7731 3 3.8469 3.62 -4.81 3 3 6 9 8 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 603 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 33 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 10-[(E)-1-(8-carboxyoctyl)non-3-enoxy]octadecanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(E)-17-carboxyheptadec-6-en-9-yl]oxyoctadecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(<I>E</I>)-17-carboxyheptadec-6-en-9-yl]oxyoctadecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(E)-17-carboxyheptadec-6-en-9-yl]oxyoctadecanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(E)-18-oxidanyl-18-oxidanylidene-octadec-6-en-9-yl]oxyoctadecanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(E)-1-(8-carboxyoctyl)non-3-enoxy]stearic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C36H68O5/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/h15,21,33-34H,3-14,16-20,22-32H2,1-2H3,(H,37,38)(H,39,40)/b21-15+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FHVFCEAPNUKJBJ-RCCKNPSSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 13 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.50667527 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C36H68O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC(CCCCCCCCC(=O)O)OC(CCCCCCCCC(=O)O)CC=CCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC(CCCCCCCCC(=O)O)OC(CCCCCCCCC(=O)O)C/C=C/CCCCC 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 2021.05.07 580.50667527 41 2 0 2 1 1 0 0 1 -1