53445758 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 35 35 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 2 3 4 5 6 7 7 8 9 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 20 20 20 21 21 21 22 23 23 23 24 25 25 25 19 19 22 22 24 24 26 56 26 10 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 20 45 46 22 21 47 48 23 49 50 24 25 51 52 26 53 54 55 1 1 1 1 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 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 14.6244 13.6244 14.4904 15.4904 15.3564 16.3564 17.5885 16.7224 9.7942 8.9282 10.6603 8.0622 11.5263 7.1962 12.3923 6.3301 13.2583 5.4641 14.1244 4.5981 3.732 14.9904 2.866 15.8564 2 16.7224 9.3957 10.1928 9.3267 8.5297 11.0588 10.2617 7.6636 8.4607 11.1278 11.9248 7.5947 6.7976 12.7908 11.9938 5.9316 6.7287 12.8598 13.6569 5.8626 5.0656 4.1996 4.9966 4.1306 3.3335 2.4675 3.2646 2.31 1.4631 1.69 18.1254 -1.683 0.049 0.549 -1.183 1.049 -0.683 0.183 1.683 -1.317 -0.817 -0.817 -1.317 -1.317 -0.817 -0.817 -1.317 -1.317 -0.817 -0.817 -1.317 -0.817 -0.317 -1.317 0.183 -0.817 0.683 -1.7919 -1.7919 -0.342 -0.342 -0.342 -0.342 -1.7919 -1.7919 -1.7919 -1.7919 -0.342 -0.342 -0.342 -0.342 -1.7919 -1.7919 -1.7919 -1.7919 -0.342 -0.342 -1.7919 -1.7919 -0.342 -0.342 -1.7919 -1.7919 -0.2801 -0.507 -1.3539 0.493 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 399 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 00000371E0783000001C00000000000000000000000000000000000000000000000000000000001A0040080001880080800002080000020008000090080000000000000000000100002020001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,3,3,4,4-hexabromooctadecanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,3,3,4,4-hexabromooctadecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,3,3,4,4-hexabromooctadecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,3,3,4,4-hexabromooctadecanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,3,3,4,4-hexakis(bromanyl)octadecanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2,3,3,4,4-hexabromostearic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H30Br6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19,20)18(23,24)17(21,22)15(25)26/h2-14H2,1H3,(H,25,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RDFHTDPFPHPIHW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 11.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 757.72846 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H30Br6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 757.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCC(C(C(C(=O)O)(Br)Br)(Br)Br)(Br)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCC(C(C(C(=O)O)(Br)Br)(Br)Br)(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 2021.05.07 751.73461 26 0 0 0 0 0 0 0 1 -1