96117 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 8 6 6 6 6 6 6 6 6 6 6 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 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 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 33 32 99 3 4 34 35 5 36 37 6 38 39 7 40 41 8 42 43 9 44 45 10 46 47 11 48 49 12 50 51 13 52 53 14 54 55 15 56 57 16 58 59 17 60 61 18 62 63 19 64 65 20 66 67 21 68 69 22 70 71 23 72 73 24 74 75 25 76 77 26 78 79 27 80 81 28 82 83 29 84 85 30 86 87 31 88 89 32 90 91 33 92 93 94 95 96 97 98 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 2.5369 16.3933 17.2594 15.5273 18.1254 14.6613 18.9914 13.7953 19.8574 12.9292 20.7235 12.0632 21.5895 11.1972 22.4555 10.3312 23.3215 9.4651 24.1876 8.5991 25.0536 7.7331 25.9196 6.8671 26.7856 6.001 27.6517 5.135 28.5177 4.269 29.3837 3.403 30.2497 16.7919 15.9948 16.8608 17.6579 15.1288 15.9258 18.5239 17.7269 15.0598 14.2628 18.5929 19.3899 13.3967 14.1938 20.256 19.4589 13.3278 12.5307 20.3249 21.122 11.6647 12.4617 21.988 21.191 11.5957 10.7987 22.057 22.854 9.9326 10.7297 23.7201 22.923 9.8637 9.0666 23.789 24.5861 8.2006 8.9976 25.4521 24.6551 8.1316 7.3346 25.5211 26.3182 6.4685 7.2656 27.1842 26.3871 6.3996 5.6025 27.2531 28.0502 4.7365 5.5335 28.9162 28.1192 4.6675 3.8705 28.9852 29.7823 3.0044 3.8015 30.5597 30.7867 29.9397 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 -0.25 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 -0.7249 -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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 314 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C2000000000000000000000000000000000000000000000000000000000000000001A00000800000800A0800202000000020000000000000000000000000000000000000000100200000000400004000000000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dotriacontan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-dotriacontanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dotriacontan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dotriacontan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dotriacontan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dotriacontan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H66O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h33H,2-32H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QOEHNLSDMADWEF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 16 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.511366725 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H66O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.511366725 33 0 0 0 0 0 0 0 1 -1