69531457 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 7 8 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 6 14 8 17 18 36 18 6 7 8 9 12 19 20 10 11 13 11 21 22 23 24 25 16 26 15 27 28 29 30 31 18 32 33 34 35 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 13 9 26 16 18 32 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 4.5981 2.866 8.9282 8.0622 3.732 4.5981 2.866 3.732 5.4641 4.5981 5.4641 2 6.3301 3.732 3.732 7.1962 2.866 8.0622 3.2646 2.4675 4.5981 6.001 1.69 1.4631 2.31 6.3301 3.1215 3.52 4.352 3.732 3.112 7.1962 2.246 2.866 3.486 9.4651 1.25 -1.75 -0.25 1.25 -0.25 0.25 0.25 -1.25 -0.25 -1.75 -1.25 -0.25 0.25 1.75 2.75 -0.25 -2.75 0.25 0.7249 0.7249 -2.37 -1.56 0.2869 -0.56 -0.7869 0.87 1.8577 1.1674 2.75 3.37 2.75 -0.87 -2.75 -3.37 -2.75 0.06 8 8 8 8 8 8 1 5 5 6 8 9 10 13 6 8 9 10 11 11 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 288 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C80C272284311A823820A5C01508B98780E0EC0E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-ethoxy-3-ethyl-4-methoxy-phenyl)prop-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-ethoxy-3-ethyl-4-methoxyphenyl)-2-propenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-ethoxy-3-ethyl-4-methoxyphenyl)prop-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-ethoxy-3-ethyl-4-methoxyphenyl)prop-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-ethoxy-3-ethyl-4-methoxy-phenyl)prop-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-ethoxy-3-ethyl-4-methoxy-phenyl)acrylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H18O4/c1-4-11-12(17-3)8-6-10(7-9-13(15)16)14(11)18-5-2/h6-9H,4-5H2,1-3H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IPXYUDOZAGBGPO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 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 CCC1=C(C=CC(=C1OCC)C=CC(=O)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=CC(=C1OCC)C=CC(=O)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 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