40504491 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 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 2 -1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 14 14 14 8 14 13 13 5 6 7 11 12 9 15 10 16 9 10 17 18 19 20 21 13 22 23 24 25 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 5 4 11 12 22 13 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 2.866 4.5981 2.866 2.866 2.866 3.732 2 2.866 3.732 2 2 3.732 3.732 2 4.269 1.4631 4.269 1.4631 2.31 1.4631 1.69 4.269 1.69 1.4631 2.31 -2.75 3.25 3.25 0.25 1.25 -0.25 -0.25 -1.75 -1.25 -1.25 1.75 1.75 2.75 -3.25 0.06 0.06 -1.56 -1.56 2.2869 2.06 1.2131 1.44 -2.7131 -3.56 -3.7869 8 8 8 8 8 8 4 4 6 7 8 8 6 7 9 10 9 10 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 219 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C04809802320E80000400880220D208000208002020000888000608C80C262284311A80302024C01108A90780C0800E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-methoxyphenyl)but-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-methoxyphenyl)-2-butenoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-3-(4-methoxyphenyl)but-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-methoxyphenyl)but-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-methoxyphenyl)but-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-methoxyphenyl)but-2-enoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H12O3/c1-8(7-11(12)13)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/p-1/b8-7+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FUINODAYLGQWJL-BQYQJAHWSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.070819209 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H11O3- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)[O-])C1=CC=C(C=C1)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C(=C\C(=O)[O-])/C1=CC=C(C=C1)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.070819209 14 0 0 0 1 1 0 0 1 -1