13010829 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 14 14 14 15 15 15 7 15 12 13 13 5 6 10 8 16 9 17 8 9 18 19 11 20 13 21 14 22 23 24 25 26 27 28 29 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 10 4 20 11 13 21 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 2.866 5.4641 4.5981 2.866 2 3.732 2.866 2 3.732 2.866 3.732 6.3301 4.5981 7.1962 2 1.4631 4.269 1.4631 4.269 2.3291 3.732 5.9316 6.7287 7.5062 7.7331 6.8862 1.69 1.4631 2.31 -2.31 2.19 0.69 0.69 0.19 0.19 -1.31 -0.81 -0.81 1.69 2.19 1.69 1.69 2.19 -2.81 0.5 0.5 -1.12 -1.12 2 2.81 1.215 1.215 1.6531 2.5 2.7269 -2.2731 -3.12 -3.3469 8 8 8 8 8 8 4 4 5 6 7 7 5 6 8 9 8 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 215 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A98780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (Z)-3-(4-methoxyphenyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(4-methoxyphenyl)-2-propenoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (<I>Z</I>)-3-(4-methoxyphenyl)prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (Z)-3-(4-methoxyphenyl)prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (Z)-3-(4-methoxyphenyl)prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(4-methoxyphenyl)acrylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DHNGCHLFKUPGPX-TWGQIWQCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.094294304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H14O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C=CC1=CC=C(C=C1)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)/C=C\C1=CC=C(C=C1)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.094294304 15 0 0 0 1 1 0 0 1 -1