5281116 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 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 21 21 21 22 22 22 23 23 23 24 66 24 4 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 13 37 38 16 39 40 12 14 41 42 15 43 44 19 47 48 18 45 46 17 49 50 21 51 52 20 53 54 22 55 56 20 57 58 24 59 60 23 61 62 63 64 65 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 19 13 57 20 17 58 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 2.5369 3.403 9.4651 8.5991 10.3312 7.7331 11.1972 6.8671 12.0632 6.001 16.3933 15.5273 12.9292 16.3933 15.5273 5.135 14.6613 17.2594 13.7953 14.6613 4.269 17.2594 18.1254 3.403 9.8637 9.0666 8.2006 8.9976 9.9326 10.7297 8.1316 7.3346 11.5957 10.7987 6.4685 7.2656 11.6647 12.4617 6.3996 5.6025 16.6054 17.0039 15.3153 14.9167 16.1813 15.7828 13.3278 12.5307 15.7394 16.1379 4.7365 5.5335 14.4492 14.0507 17.4714 17.8699 13.7953 15.1982 4.6675 3.8705 17.0473 16.6488 18.4354 18.6623 17.8154 2 -2.25 -3.75 -2.25 -2.75 -2.75 -2.25 -2.25 -2.75 -2.75 -2.25 0.75 0.25 -2.25 1.75 -0.75 -2.75 -1.25 2.25 -2.75 -2.25 -2.25 3.25 3.75 -2.75 -1.775 -1.775 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 0.1674 0.8577 0.8326 0.1423 2.3326 1.6423 -1.775 -1.775 -1.3326 -0.6423 -3.225 -3.225 -0.6674 -1.3577 1.6674 2.3577 -3.37 -2.56 -1.775 -1.775 3.8326 3.1423 3.2131 4.06 4.2869 -2.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 284 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000800001200010000400004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-docos-13-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-13-docosenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-docos-13-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-docos-13-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-docos-13-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 erucic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DPUOLQHDNGRHBS-KTKRTIGZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.318480578 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H42O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC=CCCCCCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.318480578 24 0 0 0 1 1 0 0 1 -1