69802322 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 35 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 16 14 7 9 4 5 17 18 6 19 20 7 21 22 8 23 24 25 26 27 28 29 12 13 13 14 15 12 14 16 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 4.5981 4.5981 2.866 2.866 3.732 2 3.732 2 4.5981 5.4641 3.732 3.732 5.4641 4.5981 6.3301 2.866 2.654 2.2554 3.0781 3.4766 3.9441 4.3426 1.788 1.3894 3.52 3.1215 1.38 2 2.62 3.1951 6.001 6.6401 6.8671 6.0201 3.176 2.3291 2.556 4.25 0.25 -1.75 -2.75 -1.25 -3.25 -0.25 -4.25 1.25 2.75 2.75 1.75 1.75 3.25 3.25 3.25 -1.1674 -1.8577 -3.3326 -2.6423 -1.8326 -1.1423 -2.6674 -3.3577 0.3326 -0.3577 -4.25 -4.87 -4.25 1.44 1.44 2.7131 3.56 3.7869 3.7869 3.56 2.7131 8 8 8 8 8 8 9 9 10 10 11 11 12 13 13 14 12 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 172 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0702000001000000000000000000000000000000000300000000000000000010000001A0040000001AC04A098023206800004008002204200000208002020040088000608A80C262284311A823820A4C01108AA1780C0500E00100300000080000020060000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-5-hexoxy-1,3-dimethyl-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-5-hexoxy-1,3-dimethylbenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-5-hexoxy-1,3-dimethylbenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-5-hexoxy-1,3-dimethylbenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromanyl-5-hexoxy-1,3-dimethyl-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-5-hexoxy-1,3-dimethyl-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H21BrO/c1-4-5-6-7-8-16-13-9-11(2)14(15)12(3)10-13/h9-10H,4-8H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BRFTUWGDFHJMSJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.07758 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H21BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCOC1=CC(=C(C(=C1)C)Br)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCOC1=CC(=C(C(=C1)C)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 2021.05.07 284.07758 16 0 0 0 0 0 0 0 1 -1