71402198 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 8 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 1 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 13 14 15 15 15 5 11 13 27 12 14 7 8 9 10 12 9 16 10 17 18 19 13 20 21 14 22 23 15 24 25 26 1 1 1 1 2 2 2 1 2 1 1 1 1 2 1 1 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 25 26 27 3.732 2 2.866 5.4641 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 3.732 2.866 4.5981 4.5981 2.3291 5.135 2.3291 5.135 2.654 2.2554 3.0781 3.4766 5.2181 4.5981 3.9781 2 -1.44 -3.44 3.06 2.56 -0.44 1.56 0.06 0.06 1.06 1.06 -1.94 2.56 -2.94 3.06 4.06 -0.25 -0.25 1.37 1.37 -1.3574 -2.0477 -3.5226 -2.8323 4.06 4.68 4.06 -4.06 8 8 8 8 8 8 5 5 6 6 7 8 7 8 9 10 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 229 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023206800006008802A05200000208002420000888010608C80D363284351A823920A4C0110BA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2-hydroxyethoxy)phenyl]propane-1,2-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2-hydroxyethoxy)phenyl]propane-1,2-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2-hydroxyethoxy)phenyl]propane-1,2-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2-hydroxyethoxy)phenyl]propane-1,2-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2-hydroxyethyloxy)phenyl]propane-1,2-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(2-hydroxyethoxy)phenyl]propane-1,2-dione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H12O4/c1-8(13)11(14)9-2-4-10(5-3-9)15-7-6-12/h2-5,12H,6-7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NNPPZOOEIJGCMV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C(=O)C1=CC=C(C=C1)OCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C(=O)C1=CC=C(C=C1)OCCO 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 2021.10.14 208.07355886 15 0 0 0 0 0 0 0 1 -1