10467 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 58 59 60 61 62 8 8 6 6 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 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 20 20 21 21 21 22 62 22 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 18 49 50 19 51 52 20 53 54 21 55 56 22 57 58 59 60 61 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 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 58 59 60 61 62 2.5369 3.403 12.0632 11.1972 12.9292 10.3312 13.7953 9.4651 14.6613 8.5991 15.5273 7.7331 16.3933 6.8671 17.2594 6.001 18.1254 5.135 18.9914 4.269 19.8574 3.403 11.6647 12.4617 11.5957 10.7987 13.3278 12.5307 9.9326 10.7297 13.3967 14.1938 9.8637 9.0666 15.0598 14.2628 8.2006 8.9976 15.1288 15.9258 8.1316 7.3346 16.7919 15.9948 6.4685 7.2656 16.8608 17.6579 6.3996 5.6025 18.5239 17.7269 4.7365 5.5335 18.5929 19.3899 4.6675 3.8705 20.1674 20.3944 19.5474 2 0.75 -0.75 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 0.25 0.75 0.75 0.25 -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 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 2011.09.13 226 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 18 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 icosanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 eicosanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 icosanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 icosanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 arachidic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VKOBVWXKNCXXDE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 8.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 312.302831 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H40O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 312.5304 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCCCCC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCCCCC(=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 2011.09.13 312.302831 22 0 0 0 0 0 0 0 1 1