82145 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 35 8 8 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 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 18 18 18 17 19 50 19 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 19 46 47 48 49 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 17 1 15 19 46 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 14.1244 15.8564 14.9904 8.0622 8.9282 7.1962 9.7942 6.3301 10.6603 5.4641 11.5263 4.5981 12.3923 3.732 13.2583 2.866 14.1244 2 14.9904 8.4607 7.6636 8.5297 9.3267 6.7976 7.5947 10.1928 9.3957 6.7287 5.9316 10.2617 11.0588 5.0656 5.8626 11.9248 11.1278 4.9966 4.1996 11.9938 12.7908 3.3335 4.1306 13.6569 12.8598 3.2646 2.4675 13.3882 1.69 1.4631 2.31 16.3933 -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 0.7249 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 -0.675 0.2869 -0.56 -0.7869 0.06 3 17 46 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 207 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0783000001000000000000000000000000000000000000000000000000000000000001A0040080001C80080800002080000020008000090080000000000000000000100002020001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromohexadecanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromohexadecanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromohexadecanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromanylhexadecanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromopalmitic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 DPRAYRYQQAXQPE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 7.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 334.150742 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C16H31BrO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 335.32014 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCCCCCCCCCCCC(C(=O)O)Br SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCCCCCCCCCCCC(C(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 334.150742 19 1 0 1 0 0 0 0 1 1