57109260 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 35 35 8 8 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 2 3 3 4 5 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 19 19 19 20 20 20 21 21 21 18 18 22 56 22 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 19 47 48 20 21 49 50 22 51 52 53 54 55 1 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 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 14.4904 15.4904 17.5885 16.7224 8.9282 9.7942 8.0622 10.6603 7.1962 11.5263 6.3301 12.3923 5.4641 13.2583 4.5981 14.1244 3.732 14.9904 2.866 15.8564 2 16.7224 8.5297 9.3267 10.1928 9.3957 8.4607 7.6636 10.2617 11.0588 6.7976 7.5947 11.9248 11.1278 6.7287 5.9316 11.9938 12.7908 5.0656 5.8626 13.6569 12.8598 4.9966 4.1996 13.7258 14.5229 3.3335 4.1306 3.2646 2.4675 16.2549 15.4579 1.69 1.4631 2.31 18.1254 0.933 -0.799 0.567 -0.933 -0.433 0.067 0.067 -0.433 -0.433 0.067 0.067 -0.433 -0.433 0.067 0.067 -0.433 -0.433 0.067 0.067 0.567 -0.433 0.067 -0.908 -0.908 0.5419 0.5419 0.5419 0.5419 -0.908 -0.908 -0.908 -0.908 0.5419 0.5419 0.5419 0.5419 -0.908 -0.908 -0.908 -0.908 0.5419 0.5419 0.5419 0.5419 -0.908 -0.908 -0.908 -0.908 0.5419 0.5419 1.0419 1.0419 0.1039 -0.743 -0.9699 0.257 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 268 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000001800000000000000000000000000000000000000000000000000000000001A0040080001880080800002080000020008000090080000000000000000000100002000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dibromooctadecanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dibromooctadecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dibromooctadecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dibromooctadecanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-bis(bromanyl)octadecanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dibromostearic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H34Br2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19,20)16-17(21)22/h2-16H2,1H3,(H,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DLGRZBOUROGMTA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.09051 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H34Br2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(CC(=O)O)(Br)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(CC(=O)O)(Br)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 2021.05.07 440.09256 22 0 0 0 0 0 0 0 1 -1