965 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 8 8 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 2 3 3 3 3 4 4 4 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 17 18 18 18 19 19 19 20 54 20 4 5 21 22 8 23 24 11 25 26 7 9 27 28 10 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 17 47 48 20 49 50 51 52 53 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 2 1 1 1 1 1 1 1 1 16 12 47 17 13 48 3 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 2.5369 3.403 14.6613 13.7953 15.5273 7.7331 6.8671 12.9292 8.5991 6.001 16.3933 12.0632 9.4651 5.135 17.2594 11.1972 10.3312 4.269 18.1254 3.403 15.0598 14.2628 13.3967 14.1938 15.1288 15.9258 8.1316 7.3346 6.4685 7.2656 13.3278 12.5307 8.2006 8.9976 6.3996 5.6025 16.7919 15.9948 11.6647 12.4617 9.8637 9.0666 4.7365 5.5335 16.8608 17.6579 11.1972 10.3312 4.6675 3.8705 18.4354 18.6623 17.8154 2 0.75 -0.75 0.75 0.25 0.25 0.75 0.25 0.75 0.25 0.75 0.75 0.25 0.75 0.25 0.25 0.75 0.25 0.75 0.75 0.25 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.37 -0.37 1.225 1.225 0.2131 1.06 1.2869 0.44 1 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 234 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 15 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 octadec-9-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-octadecenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadec-9-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadec-9-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadec-9-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadec-9-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZQPPMHVWECSIRJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.255880323 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H34O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC=CCCCCCCCC(=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 2021.10.14 282.255880323 20 0 0 0 1 0 1 0 1 -1