70442662 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 8 8 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 2 3 3 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 20 21 21 22 23 23 24 24 7 17 8 14 18 17 20 22 8 9 10 11 25 26 27 28 29 30 12 13 15 31 16 32 15 16 33 34 19 20 35 36 21 37 22 38 39 23 24 40 41 42 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 39 40 41 42 6.3301 3.732 4.5981 5.4641 4.5981 2 5.4641 4.5981 4.9641 5.9641 4.5981 3.732 5.4641 4.5981 3.732 5.4641 6.3301 3.732 7.1962 3.732 7.1962 2.866 2.866 2 5.501 4.6541 4.4272 5.4272 6.2741 6.501 3.1951 6.001 3.1951 6.001 3.52 3.1215 7.7331 7.7331 6.6592 3.403 1.4631 2 3 2.5 -2 4.5 -4 -3.5 2.5 2 3.366 1.634 1 0.5 0.5 -1 -0.5 -0.5 4 -2.5 4.5 -3.5 5.5 -4 -5 -5.5 3.676 3.903 3.056 1.324 1.097 1.944 0.81 0.81 -0.81 -0.81 -1.9174 -2.6077 4.19 5.81 5.81 -5.31 -5.19 -6.12 8 8 8 8 8 8 11 11 12 13 14 14 12 13 15 16 15 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000000000C44A09802320E800004008802A0D208020208002420000888014608C80C263684351E823920A4E01108A98788CCE0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[4-(2,3-dioxopent-4-enoxy)phenyl]-1,1-dimethyl-2-oxo-ethyl] prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-propenoic acid [1-[4-(2,3-dioxopent-4-enoxy)phenyl]-2-methyl-1-oxopropan-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[4-(2,3-dioxopent-4-enoxy)phenyl]-2-methyl-1-oxopropan-2-yl] prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[4-(2,3-dioxopent-4-enoxy)phenyl]-2-methyl-1-oxopropan-2-yl] prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[4-[2,3-bis(oxidanylidene)pent-4-enoxy]phenyl]-2-methyl-1-oxidanylidene-propan-2-yl] prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acrylic acid [2-[4-(2,3-diketopent-4-enoxy)phenyl]-2-keto-1,1-dimethyl-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18O6/c1-5-14(19)15(20)11-23-13-9-7-12(8-10-13)17(22)18(3,4)24-16(21)6-2/h5-10H,1-2,11H2,3-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DUXBHGCRIHWDQY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.11033829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)C1=CC=C(C=C1)OCC(=O)C(=O)C=C)OC(=O)C=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)C1=CC=C(C=C1)OCC(=O)C(=O)C=C)OC(=O)C=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.11033829 24 0 0 0 0 0 0 0 1 -1