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 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 202 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 stearic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 octadecanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 octadecanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 octadecanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 stearic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 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 1.0.3 InChI nist.gov 2011.09.13 QIQXTHQIDYTFRH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 7.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 284.27153 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H36O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 284.47724 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCCC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 284.27153 20 0 0 0 0 0 0 0 1 1