119216 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 9 10 11 11 12 12 13 13 13 14 14 14 15 6 13 7 14 8 19 15 9 10 11 8 9 8 10 16 17 12 18 15 20 21 22 23 24 25 26 27 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 11 5 18 12 15 20 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 2.866 6.3301 4.5981 2.866 4.5981 3.732 5.4641 4.5981 3.732 5.4641 4.5981 3.732 2 7.1962 3.732 3.1951 6.001 5.135 5.135 3.1951 1.69 1.4631 2.31 6.8862 7.7331 7.5062 4.269 1.845 1.845 2.845 -3.155 -0.155 1.345 1.345 1.845 0.345 0.345 -1.155 -1.655 1.345 1.345 -2.655 0.035 0.035 -1.465 3.155 -1.345 1.8819 1.035 0.8081 0.8081 1.035 1.8819 -2.965 8 8 8 8 8 8 1 5 5 6 6 7 7 11 9 10 8 9 8 10 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 213 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023206800006008802285280000208002020000888000688C80D272286311A80702325C0150BB98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CDICDSOGTRCHMG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1O)OC)C=CC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1O)OC)C=CC=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.07355886 15 0 0 0 1 0 1 0 1 -1