70390780 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 20 20 7 14 13 15 16 17 10 16 8 9 10 11 12 11 21 12 22 13 23 24 25 26 16 27 28 19 29 30 18 31 32 33 34 35 20 36 37 38 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.5981 5.4641 2.866 3.732 4.5981 4.5981 4.5981 3.732 5.4641 4.5981 3.732 5.4641 5.4641 3.732 6.3301 3.732 2.866 2 6.3301 7.1962 3.1951 6.001 3.1951 6.001 5.6762 6.0747 3.52 3.1215 6.5422 6.9407 3.0781 3.4766 1.69 1.4631 2.31 5.7932 7.7331 7.1962 -2 3.5 -4 2.5 -4 1 -1 0.5 0.5 2 -0.5 -0.5 2.5 -2.5 4 -3.5 -5 -5.5 5 5.5 0.81 0.81 -0.81 -0.81 1.9174 2.6077 -1.9174 -2.6077 3.4174 4.1077 -5.5826 -4.8923 -4.9631 -5.81 -6.0369 5.31 5.19 6.12 8 8 8 8 8 8 6 6 7 7 8 9 8 9 11 12 11 12 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E800004008802A0D208020208002420000888014608C80D263284351E823920A4C0110AA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-(2-allyloxyacetyl)phenoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-oxo-2-prop-2-enoxyethyl)phenoxy]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-(2-prop-2-enoxyacetyl)phenoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-(2-prop-2-enoxyacetyl)phenoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-(2-prop-2-enoxyethanoyl)phenoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-allyloxyacetyl)phenoxy]acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18O5/c1-3-9-18-10-14(16)12-5-7-13(8-6-12)20-11-15(17)19-4-2/h3,5-8H,1,4,9-11H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HCXPBSGADXGDAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.11542367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)COC1=CC=C(C=C1)C(=O)COCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)COC1=CC=C(C=C1)C(=O)COCC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.11542367 20 0 0 0 0 0 0 0 1 -1