8222 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 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 1 1 1 1 2 2 2 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 2 3 21 22 4 23 24 5 25 26 6 27 28 7 31 32 8 29 30 10 33 34 9 35 36 11 37 38 12 39 40 13 41 42 14 43 44 16 47 48 15 45 46 17 51 52 18 49 50 20 53 54 19 55 56 57 58 59 60 61 62 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 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 9.7942 10.6603 8.9282 11.5263 8.0622 12.3923 7.1962 13.2583 14.1244 6.3301 14.9904 5.4641 15.8564 4.5981 3.732 16.7224 2.866 17.5885 18.4545 2 9.3957 10.1928 11.0588 10.2617 9.3267 8.5297 11.1278 11.9248 12.7908 11.9938 7.6636 8.4607 7.5947 6.7976 12.8598 13.6569 14.5229 13.7258 5.9316 6.7287 14.5919 15.3889 5.8626 5.0656 4.1996 4.9966 16.2549 15.4579 16.3239 17.121 4.1306 3.3335 2.4675 3.2646 17.987 17.1899 18.1445 18.9914 18.7645 2.31 1.4631 1.69 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7869 -0.56 0.2869 0.7869 0.56 -0.2869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 132 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07800000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000000000000000000000000000000000000000000000020000000000000000000000010080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 icosane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 eicosane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 icosane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 icosane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 eicosane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 CBFCDTFDPHXCNY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 10.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 282.328651 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H42 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 282.54748 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCCCCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 282.328651 20 0 0 0 0 0 0 0 1 1