67581892 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 35 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 15 9 11 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 33 34 12 14 13 35 15 17 16 36 16 37 38 39 40 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 1 1 1 2 1 2 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 3.732 3.732 5.4641 6.3301 5.4641 6.3301 4.5981 7.1962 4.5981 7.1962 3.732 2.866 2.866 4.5981 3.732 4.5981 2 5.252 4.8535 6.5422 6.9407 5.6762 6.0747 6.1181 5.7196 4.386 3.9875 7.4082 7.8067 4.8101 5.2087 7.8162 7.1962 6.5762 2.3291 5.135 5.135 1.69 1.4631 2.31 -5 -1 2 2.5 1 3.5 0.5 4 -0.5 5 -2 -2.5 -3.5 -2.5 -4 -3.5 -4 2.5826 1.8923 1.9174 2.6077 0.4174 1.1077 4.0826 3.3923 1.0826 0.3923 3.4174 4.1077 -1.0826 -0.3923 5 5.62 5 -2.19 -2.19 -3.81 -3.4631 -4.31 -4.5369 8 8 8 8 8 8 11 11 12 13 14 15 12 14 13 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 184 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0702000001000000000000000000000000000000000300000000000000000010000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0B00E00100100000080000020020000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-octoxy-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-octoxybenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-octoxybenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-octoxybenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-2-methyl-4-octoxy-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-octoxy-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H23BrO/c1-3-4-5-6-7-8-11-17-14-9-10-15(16)13(2)12-14/h9-10,12H,3-8,11H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JMIJHXYSMQYOOX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.09323 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H23BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCOC1=CC(=C(C=C1)Br)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCOC1=CC(=C(C=C1)Br)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 9.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.09323 17 0 0 0 0 0 0 0 1 -1