30541 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 8 12 12 14 19 20 5 6 8 21 7 22 23 10 24 25 9 26 27 28 29 11 30 31 32 33 34 35 36 37 13 15 16 17 18 17 38 18 39 40 41 42 43 44 45 46 47 1 1 2 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 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 4 5 6 8 21 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 3.732 2 2.866 4.5981 4.5981 5.4641 5.4641 3.732 5.4641 6.3301 6.3301 2.866 2.866 2.866 3.732 2 3.732 2 2 3.732 4.5981 4.386 3.9875 5.0656 5.8626 5.6762 6.0747 3.52 3.1215 5.252 4.8535 6.6401 6.8671 6.0201 6.6401 6.8671 6.0201 4.269 1.4631 4.269 1.4631 1.69 1.4631 2.31 3.422 4.269 4.042 0.25 0.25 -4.25 1.75 2.75 1.25 3.25 1.25 4.25 1.75 4.75 -0.25 -1.25 -3.25 -1.75 -1.75 -2.75 -2.75 -4.75 -4.75 1.13 3.3326 2.6423 0.7751 0.7751 2.6674 3.3577 1.8326 1.1423 4.8326 4.1423 1.2131 2.06 2.2869 4.2131 5.06 5.2869 -1.44 -1.44 -3.06 -3.06 -4.2131 -5.06 -5.2869 -5.2869 -5.06 -4.2131 3 8 8 8 8 8 8 4 13 13 14 14 15 16 6 15 16 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000300000000000000000010000001E00000000000D08A1980632C883000400880224D24800820000250200088801086CC8082632C0B59986310864C00148E98798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexyl 4-(dimethylamino)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)benzoic acid 2-ethylhexyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexyl 4-(dimethylamino)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexyl 4-(dimethylamino)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexyl 4-(dimethylamino)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)benzoic acid 2-ethylhexyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WYWZRNAHINYAEF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.204179104 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H27NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.204179104 20 1 0 1 0 0 0 0 1 -1