21627506 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 21 2 22 2 23 2 24 2 27 2 28 2 29 2 30 2 37 2 38 2 43 2 44 2 51 2 52 2 53 2 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 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 6 23 24 7 25 26 11 27 28 14 29 30 9 10 31 32 12 33 34 13 35 36 16 37 38 15 39 40 17 41 42 19 43 44 18 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 11 47 17 13 48 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 2.5369 3.403 11.1972 11.1972 11.1972 11.1972 12.0632 7.7331 6.8671 8.5991 11.1972 6.001 9.4651 12.9292 5.135 11.1972 10.3312 4.269 13.7953 3.403 11.8172 10.5772 11.8172 10.5772 10.9851 10.5866 11.8172 10.5772 11.7532 12.3732 8.1316 7.3346 6.4685 7.2656 8.2006 8.9976 11.8172 10.5772 6.3996 5.6025 9.8637 9.0666 12.6192 13.2392 4.7365 5.5335 11.7341 10.3312 4.6675 3.8705 14.3322 13.4853 14.1053 2 -2.7685 -4.2685 1.2315 0.2315 2.2315 -0.7685 2.7315 -2.7685 -3.2685 -3.2685 -1.7685 -2.7685 -2.7685 3.2315 -3.2685 -2.7685 -3.2685 -2.7685 3.7315 -3.2685 1.2315 1.2315 0.2315 0.2315 2.8141 2.1239 -0.7685 -0.7685 3.2685 2.1946 -2.2935 -2.2935 -3.7434 -3.7434 -3.7434 -3.7434 -1.7685 -1.7685 -2.2935 -2.2935 -2.2935 -2.2935 3.7685 2.6946 -3.7434 -3.7434 -3.0785 -3.8885 -2.2935 -2.2935 4.0415 4.2685 3.1946 -3.0785 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 234 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 15 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)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pentadecadeuteriooctadec-9-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pentadecadeuterio-9-octadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pentadecadeuteriooctadec-9-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pentadecadeuteriooctadec-9-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pentadecadeuteriooctadec-9-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pentadecadeuteriooctadec-9-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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)/b10-9-/i1D3,2D2,3D2,5D2,6D2,7D2,8D2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZQPPMHVWECSIRJ-KVQWEPJASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.350031512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H34O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\CCCCCCCC(=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 2021.05.07 297.350031512 20 0 0 0 1 1 0 15 1 -1