70503026 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 8 8 8 8 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 2 2 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 8 12 10 20 19 20 6 8 21 22 11 23 24 9 10 25 26 27 28 13 29 30 31 32 33 34 35 15 16 36 37 38 17 18 19 17 39 18 40 41 42 20 1 1 1 1 2 2 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 1 2 1 1 1 1 2 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 3.732 4.5981 2.866 5.4641 2.866 2 5.4641 2.866 6.3301 5.4641 2 3.732 6.3301 3.732 2.866 4.5981 2.866 4.5981 3.732 4.5981 3.0781 3.4766 1.788 1.3894 5.252 4.8535 2.654 2.2554 6.5422 6.9407 5.6762 6.0747 1.38 2 2.62 6.9501 6.3301 5.7101 2.3291 5.135 2.3291 5.135 -2.75 2.75 1.75 1.25 -4.25 -4.75 4.25 -3.25 4.75 3.25 -5.75 -1.75 5.75 0.25 -1.25 -1.25 -0.25 -0.25 1.25 1.75 -4.8326 -4.1423 -4.1674 -4.8577 4.8326 4.1423 -2.6674 -3.3577 4.1674 4.8577 2.6674 3.3577 -5.75 -6.37 -5.75 5.75 6.37 5.75 -1.56 -1.56 0.06 0.06 8 8 8 8 8 8 12 12 14 14 15 16 15 16 17 18 17 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 293 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E800004008802A0D208020208002420000888014608C80C263284351E823920A4C01108A98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl 2-(4-butoxyphenyl)-2-oxo-acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-butoxyphenyl)-2-oxoacetic acid butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl 2-(4-butoxyphenyl)-2-oxoacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl 2-(4-butoxyphenyl)-2-oxoacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl 2-(4-butoxyphenyl)-2-oxidanylidene-ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-butoxyphenyl)-2-keto-acetic acid butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H22O4/c1-3-5-11-19-14-9-7-13(8-10-14)15(17)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GLXRHKRYUJPAPU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.15180918 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H22O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOC1=CC=C(C=C1)C(=O)C(=O)OCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOC1=CC=C(C=C1)C(=O)C(=O)OCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.15180918 20 0 0 0 0 0 0 0 1 -1