6435832 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 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 2 2 3 4 5 5 5 5 6 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 20 20 21 21 22 22 23 23 23 23 24 24 24 24 27 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 36 36 37 38 39 39 39 40 40 40 25 103 26 104 25 26 7 9 41 42 8 10 43 44 11 45 46 12 47 48 13 49 50 14 51 52 15 53 54 16 55 56 17 57 58 18 59 60 19 61 62 20 63 64 25 65 66 26 67 68 21 69 22 70 31 75 32 76 27 29 71 72 28 30 73 74 33 77 78 34 79 80 35 81 82 36 83 84 37 85 86 38 87 88 39 89 90 40 91 92 37 93 38 94 95 96 97 98 99 100 101 102 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 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 2 1 2 1 1 1 1 1 1 1 1 1 19 15 69 21 31 75 1 1 20 16 70 22 32 76 1 1 35 29 93 37 31 95 1 1 36 30 94 38 32 96 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 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 0.5369 0.5369 1.403 1.403 4.8671 4.8671 5.7331 5.7331 4.001 4.001 6.5991 6.5991 3.135 3.135 7.4651 7.4651 2.269 2.269 8.3312 8.3312 9.1972 9.1972 9.1972 9.1972 1.403 1.403 8.3312 8.3312 9.1972 9.1972 9.1972 9.1972 8.3312 8.3312 10.0632 10.0632 10.0632 10.0632 7.4651 7.4651 4.4685 5.2656 4.4685 5.2656 6.1316 5.3346 6.1316 5.3346 4.3996 3.6025 4.3996 3.6025 6.2006 6.9976 6.2006 6.9976 2.7365 3.5335 2.7365 3.5335 7.8637 7.0666 7.8637 7.0666 2.6675 1.8705 2.6675 1.8705 8.3312 8.3312 9.8078 9.4092 9.8078 9.4092 9.7341 9.7341 7.7206 8.1191 7.7206 8.1191 8.5866 8.9851 8.5866 8.9851 8.9851 8.5866 8.9851 8.5866 8.9417 8.5432 8.9417 8.5432 10.6002 10.6002 10.6002 10.6002 7.7751 6.9282 7.1551 7.7751 6.9282 7.1551 0 0 1.5 11.5369 0 10.0369 1 11.0369 1.5 11.5369 1.5 11.5369 1 11.0369 1 11.0369 1.5 11.5369 1.5 11.5369 1 11.0369 1.5 11.5369 5.5 15.5369 1 11.0369 6 16.0369 4.5 14.5369 2.5 12.5369 7 17.0369 4 14.0369 3 13.0369 7.5 17.5369 0.5251 0.5251 10.562 10.562 1.975 1.975 12.0119 12.0119 1.975 1.975 12.0119 12.0119 0.5251 0.5251 10.562 10.562 0.5251 0.5251 10.562 10.562 1.975 1.975 12.0119 12.0119 1.975 1.975 12.0119 12.0119 0.38 10.4169 5.3923 6.0826 15.4293 16.1195 1.19 11.2269 6.1077 5.4174 16.1446 15.4543 4.6077 3.9174 14.6446 13.9543 3.0826 2.3923 13.1195 12.4293 6.8923 7.5826 16.9293 17.6195 4.31 14.3469 2.69 12.7269 8.0369 7.81 6.9631 18.0739 17.8469 17 1.19 11.2269 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3800000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000800001200010000400004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12Z)-octadeca-9,12-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C18H32O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b2*7-6-,10-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VJZWIFWPGRIJSN-XRHABHTOSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 560.48046052 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H64O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 560.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 560.48046052 40 0 0 0 4 4 0 0 2 -1