60209238 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 30 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 1 2 2 3 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 21 57 21 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 48 49 20 50 51 21 52 53 54 55 56 6 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 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 2 2.866 3.732 11.5263 10.6603 12.3923 9.7942 13.2583 8.9282 14.1244 8.0622 14.9904 7.1962 15.8564 6.3301 16.7224 5.4641 17.5885 4.5981 18.4545 3.732 11.9248 11.1278 10.2617 11.0588 11.9938 12.7908 10.1928 9.3957 13.6569 12.8598 8.5297 9.3267 13.7258 14.5229 8.4607 7.6636 15.3889 14.5919 6.7976 7.5947 15.4579 16.2549 6.7287 5.9316 17.121 16.3239 5.0656 5.8626 17.1899 17.987 4.9966 4.1996 18.7645 18.9914 18.1445 2.866 -0.06 0.44 -1.06 0.44 -0.06 -0.06 0.44 0.44 -0.06 -0.06 0.44 0.44 -0.06 -0.06 0.44 0.44 -0.06 -0.06 0.44 0.44 -0.06 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 -0.0969 0.75 0.9769 1.06 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 207 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000020000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 stearic acid;zinc IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 octadecanoic acid;zinc IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 octadecanoic acid;zinc IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 octadecanoic acid;zinc IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 octadecanoic acid;zinc IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 stearic acid;zinc InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H36O2.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XIVNZHXRIPJOIZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.200672 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H36O2Zn Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCC(=O)O.[Zn] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCC(=O)O.[Zn] 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 2021.05.07 348.200672 21 0 0 0 0 0 0 0 2 -1