5317238 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 8 9 10 10 11 12 12 13 13 13 15 15 15 13 14 8 26 9 27 14 6 7 10 8 16 11 17 9 11 12 18 19 14 20 15 21 22 23 24 25 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 10 5 18 12 20 14 2 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 6.001 2.5369 4.269 4.269 4.269 3.403 5.135 3.403 4.269 4.269 5.135 5.135 6.001 5.135 6.8671 2.866 5.672 3.732 5.672 5.672 5.789 5.3905 7.1771 7.404 6.5571 2 4.8059 2.405 -2.595 -3.595 2.405 -0.595 -1.095 -1.095 -2.095 -2.595 0.405 -2.095 0.905 3.405 1.905 3.905 -0.785 -0.785 0.715 -2.405 0.595 3.9876 3.2973 3.3681 4.215 4.4419 -2.285 -3.905 8 8 8 8 8 8 5 5 6 7 8 9 6 7 8 11 9 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 237 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 2 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000200002020000888000688C809262282311282700124C01109B98780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3,4-dihydroxyphenyl)acrylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WDKYDMULARNCIS-GQCTYLIASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 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 CCOC(=O)C=CC1=CC(=C(C=C1)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.07355886 15 0 0 0 1 1 0 0 1 -1