12404 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 63 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 1 1 2 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 21 21 21 20 63 3 4 22 23 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 18 50 51 19 52 53 20 54 55 21 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 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 63 2.5369 11.1972 12.0632 10.3312 12.9292 9.4651 13.7953 8.5991 14.6613 7.7331 15.5273 6.8671 16.3933 6.001 17.2594 5.135 18.1254 4.269 18.9914 3.403 19.8574 10.7987 11.5957 12.4617 11.6647 10.7297 9.9326 12.5307 13.3278 9.0666 9.8637 14.1938 13.3967 8.9976 8.2006 14.2628 15.0598 7.3346 8.1316 15.9258 15.1288 7.2656 6.4685 15.9948 16.7919 5.6025 6.3996 17.6579 16.8608 5.5335 4.7365 17.7269 18.5239 3.8705 4.6675 19.3899 18.5929 3.8015 3.0044 19.5474 20.3944 20.1674 2 -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 -0.25 -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 0.7249 0.7249 -0.7869 -0.56 0.2869 0.06 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 167 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 00000371F0782000000000000000000000000000000000000000000000000000000000000000001A00000800000800A0800202000000020000000000000000000000000000000000000000100200000000400004000000000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 icosan-1-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-eicosanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 icosan-1-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 icosan-1-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 eicosan-1-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 BTFJIXJJCSYFAL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 9.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 298.323566 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H42O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 298.54688 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCCCCCO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCCCCCO Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 20.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 298.323566 21 0 0 0 0 0 0 0 1 1