70288904 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 16 18 19 19 19 20 20 21 21 21 22 22 22 23 23 11 18 12 19 15 21 17 35 17 18 8 11 24 25 10 17 10 12 13 26 27 28 14 16 29 15 30 16 31 20 32 33 34 22 23 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 7 17 10 9 26 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 8.0622 2.866 4.5981 6.3301 4.5981 8.9282 6.3301 5.4641 4.5981 4.5981 7.1962 3.732 5.4641 3.732 4.5981 5.4641 5.4641 8.9282 2 9.7942 5.4641 10.6603 9.7942 5.9316 6.7287 4.0611 7.5947 6.7976 6.001 3.1951 6.001 1.69 1.4631 2.31 6.3301 5.1541 6.001 5.7741 10.9703 11.1972 10.3503 9.2573 10.3312 0.94 -0.06 -3.06 2.94 2.94 2.44 0.94 1.44 -0.06 0.94 1.44 -0.56 -0.56 -1.56 -2.06 -1.56 2.44 1.44 -0.56 0.94 -3.56 1.44 -0.06 0.4651 0.4651 1.25 1.915 1.915 -0.25 -1.87 -1.87 -0.0231 -0.87 -1.0969 3.56 -4.0969 -3.87 -3.0231 0.9031 1.75 1.9769 -0.37 -0.37 1 8 8 8 8 8 8 8 9 9 12 13 14 15 10 12 13 14 16 15 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 468 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000208002020000888010608C80C273284311A82702025C01508B987C2E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2,4-dimethoxyphenyl)methylene]-4-(2-methylprop-2-enoyloxy)butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2,4-dimethoxyphenyl)methylidene]-4-(2-methyl-1-oxoprop-2-enoxy)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2,4-dimethoxyphenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2,4-dimethoxyphenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2,4-dimethoxyphenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dimethoxyphenyl)-2-(2-methacryloyloxyethyl)acrylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H20O6/c1-11(2)17(20)23-8-7-13(16(18)19)9-12-5-6-14(21-3)10-15(12)22-4/h5-6,9-10H,1,7-8H2,2-4H3,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IVRVXSLBWBMJGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.12598835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H20O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)C(=O)OCCC(=CC1=C(C=C(C=C1)OC)OC)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)C(=O)OCCC(=CC1=C(C=C(C=C1)OC)OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.12598835 23 0 0 0 1 0 1 0 1 -1