26967087 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 35 8 8 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 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 19 19 19 17 20 53 20 5 6 21 22 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 20 48 49 50 51 52 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 17 1 19 15 47 2 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 2 16.7224 15.8564 8.9282 8.0622 9.7942 7.1962 10.6603 6.3301 11.5263 5.4641 12.3923 4.5981 13.2583 3.732 14.1244 2.866 14.9904 2.866 15.8564 9.3267 8.5297 7.6636 8.4607 9.3957 10.1928 7.5947 6.7976 11.0588 10.2617 5.9316 6.7287 11.1278 11.9248 5.8626 5.0656 12.7908 11.9938 4.1996 4.9966 12.8598 13.6569 4.1306 3.3335 14.5229 13.7258 2.866 14.5919 15.3889 2.246 2.866 3.486 17.2594 0.25 -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 -1.25 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 0.37 -0.7249 -0.7249 -1.25 -1.87 -1.25 0.06 6 17 1 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 219 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000001000000000000000000000000000000000000000000000000000000000001A0040080001C80080800002080000020008000090080000000000000000000100002000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (16S)-16-bromoheptadecanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (16S)-16-bromoheptadecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (16<I>S</I>)-16-bromoheptadecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (16S)-16-bromoheptadecanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (16S)-16-bromanylheptadecanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (16S)-16-bromoheptadecanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H33BrO2/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h16H,2-15H2,1H3,(H,19,20)/t16-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AILKGAODMMCLAY-INIZCTEOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.16639 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H33BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CCCCCCCCCCCCCCC(=O)O)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](CCCCCCCCCCCCCCC(=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 2021.05.07 348.16639 20 1 1 0 0 0 0 0 1 -1