57332501 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 39 2 40 2 47 2 48 2 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 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 12.0632 12.0632 12.9292 7.7331 6.8671 11.1972 8.5991 6.001 12.9292 11.1972 9.4651 5.135 13.7953 11.1972 10.3312 4.269 13.7953 3.403 11.8512 11.4526 12.2753 12.6738 13.1413 13.5398 8.1316 7.3346 6.4685 7.2656 10.9851 10.5866 8.2006 8.9976 6.3996 5.6025 12.7172 12.3187 11.8172 10.5772 9.8637 9.0666 4.7365 5.5335 14.0073 14.4058 11.7341 10.3312 4.6675 3.8705 14.4153 13.7953 13.1753 2 -2.5 -4 1 -0 1.5 -2.5 -3 -0.5 -3 -2.5 2.5 -1.5 -2.5 -3 3 -2.5 -3 -2.5 4 -3 1.5826 0.8923 -0.5826 0.1077 0.9174 1.6077 -2.025 -2.025 -3.475 -3.475 0.0826 -0.6077 -3.475 -3.475 -2.025 -2.025 3.0826 2.3923 -1.5 -1.5 -2.025 -2.025 -3.475 -3.475 2.4174 3.1077 -2.81 -3.62 -2.025 -2.025 4 4.62 4 -2.81 0 Compound Canonicalized 5 2012.05.21 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)-9,10,11,11-tetradeuteriooctadec-9-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-9,10,11,11-tetradeuterio-9-octadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-9,10,11,11-tetradeuteriooctadec-9-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-9,10,11,11-tetradeuteriooctadec-9-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-9,10,11,11-tetradeuteriooctadec-9-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-9,10,11,11-tetradeuteriooctadec-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-/i8D2,9D,10D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZQPPMHVWECSIRJ-VSAMKALCSA-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 2021.05.07 286.280987307 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H34O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.5 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(=C(\[2H])/C([2H])([2H])CCCCCCC)/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 2021.05.07 286.280987307 20 0 0 0 1 1 0 4 1 -1