5281 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 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 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 56 20 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 19 49 50 20 51 52 53 54 55 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 2.5369 3.403 11.1972 10.3312 12.0632 9.4651 12.9292 8.5991 13.7953 7.7331 14.6613 6.8671 15.5273 6.001 16.3933 5.135 17.2594 4.269 18.1254 3.403 11.5957 10.7987 9.9326 10.7297 11.6647 12.4617 9.8637 9.0666 13.3278 12.5307 8.2006 8.9976 13.3967 14.1938 8.1316 7.3346 15.0598 14.2628 6.4685 7.2656 15.1288 15.9258 6.3996 5.6025 16.7919 15.9948 4.7365 5.5335 16.8608 17.6579 4.6675 3.8705 18.4354 18.6623 17.8154 2 0.75 -0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 0.2131 1.06 1.2869 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 stearic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 stearic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H36O2/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 1.0.6 InChI iupac.org 2021.10.14 QIQXTHQIDYTFRH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.271530387 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H36O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=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 2021.10.14 284.271530387 20 0 0 0 0 0 0 0 1 -1