13324520 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 35 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 2 2 3 4 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 22 22 22 21 23 62 23 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 18 48 49 19 50 51 20 52 53 21 54 55 22 56 57 23 58 59 60 61 1 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 21 1 19 23 58 3 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 17.5885 19.3205 18.4545 9.7942 10.6603 8.9282 11.5263 8.0622 12.3923 7.1962 13.2583 6.3301 14.1244 5.4641 14.9904 4.5981 15.8564 3.732 16.7224 2.866 17.5885 2 18.4545 10.1928 9.3957 10.2617 11.0588 8.5297 9.3267 11.9248 11.1278 8.4607 7.6636 11.9938 12.7908 6.7976 7.5947 13.6569 12.8598 6.7287 5.9316 13.7258 14.5229 5.0656 5.8626 15.3889 14.5919 4.9966 4.1996 15.4579 16.2549 3.3335 4.1306 17.121 16.3239 3.2646 2.4675 18.1254 1.69 1.4631 2.31 19.8574 -1.25 -0.25 1.25 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 -0.56 0.2869 -0.56 -0.7869 0.06 3 21 1 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 256 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000001000000000000000000000000000000000000000000000000000000000001A0040080001C80080800002080000020008000090080000000000000000000100002020001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromoicosanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromoeicosanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromoicosanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromoicosanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromanylicosanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromoarachidic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H39BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23/h19H,2-18H2,1H3,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MSJPZIZRTHHRLP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.21334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H39BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCC(C(=O)O)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCC(C(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.21334 23 1 0 1 0 0 0 0 1 -1