69806385 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 35 8 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 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 13 13 13 14 14 14 12 4 6 4 5 15 16 17 18 11 19 20 9 10 10 12 13 9 12 14 21 22 23 24 25 26 27 28 29 30 31 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 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 3.732 3.732 2.866 2.866 2 3.732 4.5981 2.866 2.866 4.5981 2 3.732 5.4641 2 3.0781 3.4766 2.654 2.2554 1.788 1.3894 2.3291 5.135 1.38 2 2.62 5.7741 6.001 5.1541 2.31 1.4631 1.69 3.5 -0.5 -2 -1 -2.5 0.5 2 2 1 1 -3.5 2.5 2.5 2.5 -2.5826 -1.8923 -0.4174 -1.1077 -1.9174 -2.6077 0.69 0.69 -3.5 -4.12 -3.5 1.9631 2.81 3.0369 3.0369 2.81 1.9631 8 8 8 8 8 8 6 6 7 7 8 8 9 10 10 12 9 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 148 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0702000001000000000000000000000000000000000300000000000000000010000001A0040000001AC04A098023206800004008002204200000208002020040088000608A80C262284311A823820A4C01108AA1780C0500E00100300000080000020060000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-5-butoxy-1,3-dimethyl-benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-5-butoxy-1,3-dimethylbenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-5-butoxy-1,3-dimethylbenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-5-butoxy-1,3-dimethylbenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromanyl-5-butoxy-1,3-dimethyl-benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-5-butoxy-1,3-dimethyl-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H17BrO/c1-4-5-6-14-11-7-9(2)12(13)10(3)8-11/h7-8H,4-6H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TZILHQINDNOUDY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.04628 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H17BrO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 257.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOC1=CC(=C(C(=C1)C)Br)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOC1=CC(=C(C(=C1)C)Br)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.04628 14 0 0 0 0 0 0 0 1 -1