70021024 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 8 8 8 8 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 2 3 3 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 17 18 18 18 6 12 9 17 15 16 15 6 8 11 7 9 19 10 20 10 21 13 22 14 23 24 15 25 26 27 28 18 29 30 31 32 33 34 35 36 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 5 22 13 15 25 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 8.0622 9.7942 3.732 4.5981 7.1962 8.0622 8.9282 7.1962 8.9282 8.0622 6.3301 8.9282 5.4641 8.9282 4.5981 2.866 9.7942 2 9.4651 6.6592 8.0622 6.3301 9.1403 9.5388 5.4641 9.5482 8.9282 8.3082 3.2646 2.4675 9.1742 9.7942 10.4142 1.69 1.4631 2.31 1.25 -1.75 -0.25 1.25 -0.25 0.25 -0.25 -1.25 -1.25 -1.75 0.25 1.75 -0.25 2.75 0.25 0.25 -2.75 -0.25 0.06 -1.56 -2.37 0.87 1.1674 1.8577 -0.87 2.75 3.37 2.75 0.7249 0.7249 -2.75 -3.37 -2.75 0.2869 -0.56 -0.7869 8 8 8 8 8 8 1 5 5 6 7 8 9 11 6 8 7 9 10 10 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C272284311A823820A5C01508A98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-(2-ethoxy-4-methoxy-phenyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-ethoxy-4-methoxyphenyl)-2-propenoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-(2-ethoxy-4-methoxy-phenyl)prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-ethoxy-4-methoxy-phenyl)acrylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H18O4/c1-4-17-13-10-12(16-3)8-6-11(13)7-9-14(15)18-5-2/h6-10H,4-5H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OODLGXCTLPPJOK-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 2021.05.07 250.12050905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H18O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=CC(=C1)OC)C=CC(=O)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=CC(=C1)OC)C=CC(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.12050905 18 0 0 0 1 0 1 0 1 -1