68552135 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 8 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 4 5 6 6 7 7 7 8 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 16 6 8 13 16 9 27 17 31 17 10 11 9 12 14 13 18 19 10 20 12 21 22 23 24 15 25 17 26 28 29 30 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 14 7 25 15 26 17 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 31 4.269 6.001 2.5369 6.001 4.269 4.269 4.269 5.135 3.403 3.403 5.135 5.135 5.135 4.269 5.135 6.001 5.135 5.7456 5.3471 2.866 5.672 5.672 4.5244 4.923 3.732 5.672 2 5.381 6.001 6.621 6.001 -1.81 -3.81 1.19 4.19 4.19 -0.81 1.19 -2.31 0.69 -0.31 -0.31 0.69 -3.31 2.19 2.69 -4.81 3.69 -2.4177 -1.7274 -0.62 -0.62 1 -3.2023 -3.8926 2.5 2.38 0.88 -4.81 -5.43 -4.81 4.81 8 8 8 8 8 8 6 6 7 7 9 11 10 11 9 12 10 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 264 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C80D272286311A827820A5C0150AB98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-2-propenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[4-(2-methoxyethoxy)-2-oxidanyl-phenyl]prop-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]acrylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14O5/c1-16-6-7-17-10-4-2-9(11(13)8-10)3-5-12(14)15/h2-5,8,13H,6-7H2,1H3,(H,14,15)/b5-3+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OZRLFGDDTAWMKF-HWKANZROSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC1=CC(=C(C=C1)C=CC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC1=CC(=C(C=C1)/C=C/C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 17 0 0 0 1 1 0 0 1 -1