5312518 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 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 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 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 20 22 22 22 21 60 21 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 16 39 40 17 41 42 14 15 43 44 18 45 46 19 47 48 21 49 50 19 53 20 51 52 54 22 55 56 57 58 59 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 2 1 1 1 1 1 1 1 1 1 1 1 17 12 53 19 15 54 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 2.5369 3.403 8.5991 9.4651 7.7331 10.3312 6.8671 11.1972 6.001 12.0632 5.135 12.9292 15.5273 15.5273 14.6613 4.269 13.7953 16.3933 14.6613 16.3933 3.403 17.2594 8.2006 8.9976 9.8637 9.0666 8.1316 7.3346 9.9326 10.7297 6.4685 7.2656 11.5957 10.7987 6.3996 5.6025 11.6647 12.4617 4.7365 5.5335 13.3278 12.5307 15.7394 16.1379 15.3153 14.9167 14.4492 14.0507 4.6675 3.8705 16.6054 17.0039 13.7953 15.1982 16.1813 15.7828 17.5694 17.7963 16.9494 2 -1.5 -3 -2 -1.5 -1.5 -2 -2 -1.5 -1.5 -2 -2 -1.5 -0 1 -0.5 -1.5 -2 1.5 -1.5 2.5 -2 3 -2.475 -2.475 -1.025 -1.025 -1.025 -1.025 -2.475 -2.475 -2.475 -2.475 -1.025 -1.025 -1.025 -1.025 -2.475 -2.475 -2.475 -2.475 -1.025 -1.025 -0.5826 0.1077 1.5826 0.8923 0.0826 -0.6077 -1.025 -1.025 0.9174 1.6077 -2.62 -1.81 3.0826 2.3923 2.4631 3.31 3.5369 -1.81 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 258 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000800001200010000400004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-icos-13-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-13-eicosenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-icos-13-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-icos-13-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-icos-13-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-eicos-13-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)/b8-7- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 URXZXNYJPAJJOQ-FPLPWBNLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.287180451 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H38O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC=CCCCCCCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC/C=C\CCCCCCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.287180451 22 0 0 0 1 1 0 0 1 -1