12620 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 64 65 66 67 68 69 8 6 6 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 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 20 21 21 21 22 22 23 23 23 22 69 3 4 24 25 5 26 27 6 28 29 7 30 31 8 32 33 9 34 35 10 36 37 11 38 39 12 40 41 13 42 43 14 44 45 15 46 47 16 48 49 17 50 51 18 52 53 19 54 55 20 56 57 21 58 59 22 60 61 23 62 63 64 65 66 67 68 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 64 65 66 67 68 69 2.5369 12.0632 12.9292 11.1972 13.7953 10.3312 14.6613 9.4651 15.5273 8.5991 16.3933 7.7331 17.2594 6.8671 18.1254 6.001 18.9914 5.135 19.8574 4.269 20.7235 3.403 21.5895 11.6647 12.4617 13.3278 12.5307 11.5957 10.7987 13.3967 14.1938 9.9326 10.7297 15.0598 14.2628 9.8637 9.0666 15.1288 15.9258 8.2006 8.9976 16.7919 15.9948 8.1316 7.3346 16.8608 17.6579 6.4685 7.2656 18.5239 17.7269 6.3996 5.6025 18.5929 19.3899 4.7365 5.5335 20.256 19.4589 4.6675 3.8705 20.3249 21.122 3.0044 3.8015 21.8995 22.1264 21.2795 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 -0.25 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 -0.7249 -0.7249 -0.7249 -0.7249 -0.2869 0.56 0.7869 -0.06 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 190 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 20 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 docosan-1-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-docosanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 docosan-1-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 docosan-1-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 docosan-1-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NOPFSRXAKWQILS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 10.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 326.354866 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C22H46O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 326.60004 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCCCCCCCO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCCCCCCCO 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 2011.09.13 326.354866 23 0 0 0 0 0 0 0 1 1