68546190 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 8 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 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 16 16 16 8 16 14 29 15 30 15 6 8 9 7 12 10 17 18 11 13 19 20 21 22 14 23 15 24 14 25 26 27 28 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 6 5 7 12 24 15 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 28 29 30 2.866 4.5981 6.3301 4.5981 4.5981 4.5981 3.732 3.732 5.4641 3.732 3.732 5.4641 5.4641 4.5981 5.4641 2 3.1215 3.52 6.001 4.352 3.732 3.112 3.1951 6.001 6.001 1.69 1.4631 2.31 5.135 6.3301 -0.155 -3.155 2.845 2.845 -0.155 0.845 1.345 -0.655 -0.655 2.345 -1.655 1.345 -1.655 -2.155 2.345 -0.655 1.4527 0.7624 -0.345 2.345 2.965 2.345 -1.965 1.035 -1.965 -0.1181 -0.965 -1.1919 -3.465 3.465 8 8 8 8 8 8 5 5 8 9 11 13 8 9 11 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 272 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E80000600880220D208000208002020000888000608C80C272286311A80702025C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-hydroxy-2-methoxy-phenyl)pent-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-hydroxy-2-methoxyphenyl)-2-pentenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-3-(4-hydroxy-2-methoxyphenyl)pent-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-hydroxy-2-methoxyphenyl)pent-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-methoxy-4-oxidanyl-phenyl)pent-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-hydroxy-2-methoxy-phenyl)pent-2-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14O4/c1-3-8(6-12(14)15)10-5-4-9(13)7-11(10)16-2/h4-7,13H,3H2,1-2H3,(H,14,15)/b8-6+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SUOJBNLFLXJDQY-SOFGYWHQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.08920892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=CC(=O)O)C1=C(C=C(C=C1)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC/C(=C\C(=O)O)/C1=C(C=C(C=C1)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.08920892 16 0 0 0 1 1 0 0 1 -1