70651337 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 8 8 8 8 6 6 6 6 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 7 41 11 12 16 26 17 6 8 9 10 7 27 28 11 29 30 31 32 33 34 35 36 37 38 39 40 14 15 17 18 19 18 43 19 44 17 20 42 45 46 21 22 23 47 24 48 25 49 25 50 51 52 53 54 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 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 7 1 6 11 29 3 1 16 3 17 20 42 3 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 4.732 4.732 6.4641 3.866 3 3 3.866 3 2 4 3.866 4.732 4.732 3.866 5.5981 5.5981 4.732 3.866 5.5981 5.5981 4.732 6.4641 4.732 6.4641 5.5981 7.3301 2.788 2.3894 3.866 2.38 3 3.62 2 1.38 2 4 4.62 4 3.654 3.2554 4.732 5.5981 3.3291 6.135 3.3291 6.135 4.1951 7.001 4.1951 7.001 5.5981 7.6401 7.8671 7.0201 -3.75 -1.75 2.25 2.75 -4.75 -3.75 -3.25 -5.75 -4.75 -4.75 -2.25 -0.75 1.25 -0.25 -0.25 2.75 2.25 0.75 0.75 3.75 4.25 4.25 5.25 5.25 5.75 2.75 -3.1674 -3.8577 -3.87 -5.75 -6.37 -5.75 -4.13 -4.75 -5.37 -5.37 -4.75 -4.13 -1.6674 -2.3577 -4.37 2.13 -0.56 -0.56 1.06 1.06 3.94 3.94 5.56 5.56 6.37 2.2131 3.06 3.2869 3 8 8 8 8 8 8 3 8 8 8 8 8 8 7 12 12 13 13 14 15 16 20 20 21 22 23 24 1 14 15 18 19 18 19 17 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 414 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000E14A098023206800006008802A05200020208002420000888014608C80D363284351E827920A4C0110BA98788CCE0CF20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxy-4,4-dimethyl-pentoxy)phenyl]-2-methoxy-2-phenyl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxy-4,4-dimethylpentoxy)phenyl]-2-methoxy-2-phenylethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxy-4,4-dimethylpentoxy)phenyl]-2-methoxy-2-phenylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxy-4,4-dimethylpentoxy)phenyl]-2-methoxy-2-phenylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4,4-dimethyl-2-oxidanyl-pentoxy)phenyl]-2-methoxy-2-phenyl-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxy-4,4-dimethyl-pentoxy)phenyl]-2-methoxy-2-phenyl-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28O4/c1-22(2,3)14-18(23)15-26-19-12-10-16(11-13-19)20(24)21(25-4)17-8-6-5-7-9-17/h5-13,18,21,23H,14-15H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IVGRUZDQMVOVDP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.19875937 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CC(COC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CC(COC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.19875937 26 2 0 2 0 0 0 0 1 -1