21101470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 14 5 10 12 24 13 14 6 7 8 15 9 16 11 14 11 13 12 17 18 19 20 21 22 23 1 1 1 1 2 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 6.001 6.8671 2.5369 5.135 5.135 5.135 4.269 4.269 3.403 6.001 3.403 6.8671 2.5369 4.269 5.672 4.269 5.3905 5.789 2.866 7.4776 7.0791 2 3.732 7.404 -0.345 -2.845 -1.345 3.155 0.155 1.155 -0.345 1.655 0.155 -1.345 1.155 -1.845 -0.345 2.655 1.465 -0.965 -1.2373 -1.9276 1.465 -1.9527 -1.2624 -0.035 2.965 -3.155 8 8 8 8 8 8 5 5 6 7 8 9 6 7 8 9 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 177 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023006800006008802285280000208002420000088010608C80D363284351A823920A4C0110BA9878ACA508E00000300000000000000060000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-hydroxyethoxy)benzene-1,3-dicarbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-hydroxyethoxy)benzene-1,3-dicarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-hydroxyethoxy)benzene-1,3-dicarbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-hydroxyethoxy)benzene-1,3-dicarbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-hydroxyethyloxy)benzene-1,3-dicarbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2-hydroxyethoxy)isophthalaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H10O4/c11-1-2-14-10-4-8(6-12)3-9(5-10)7-13/h3-7,11H,1-2H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BVIZNOPRWIHONX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.05790880 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H10O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C=C1C=O)OCCO)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C=C1C=O)OCCO)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.05790880 14 0 0 0 0 0 0 0 1 -1