69426789 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 32 33 34 35 36 37 8 8 8 8 8 6 6 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 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 18 18 6 7 8 11 17 19 37 19 9 10 20 8 21 22 23 24 25 26 27 28 29 30 13 14 15 16 17 15 31 16 32 33 34 18 19 35 36 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 28 29 30 31 32 33 34 35 36 37 2.866 4.5981 3.732 6.3301 4.5981 2.866 3.732 3.732 2 3.732 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 5.4641 5.4641 3.403 3.9441 4.3426 3.52 3.1215 1.69 1.4631 2.31 3.422 4.269 4.042 3.1951 6.001 3.1951 6.001 5.6762 6.0747 6.3301 -3.56 -1.56 2.94 4.44 4.44 -4.56 -3.06 -2.06 -5.06 -5.06 -0.56 1.44 -0.06 -0.06 0.94 0.94 2.44 2.94 3.94 -4.25 -3.6426 -2.9523 -1.4774 -2.1677 -4.5231 -5.37 -5.5969 -5.5969 -5.37 -4.5231 -0.37 -0.37 1.25 1.25 2.3574 3.0477 5.06 8 8 8 8 8 8 11 11 12 12 13 14 13 14 15 16 15 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 292 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208000208002420000888010608C80D26368C351A827920A4E0110AA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2-isopropoxyethoxy)phenyl]-3-oxo-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxo-3-[4-(2-propan-2-yloxyethoxy)phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxo-3-[4-(2-propan-2-yloxyethoxy)phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxo-3-[4-(2-propan-2-yloxyethoxy)phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxidanylidene-3-[4-(2-propan-2-yloxyethoxy)phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(2-isopropoxyethoxy)phenyl]-3-keto-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H18O5/c1-10(2)18-7-8-19-12-5-3-11(4-6-12)13(15)9-14(16)17/h3-6,10H,7-9H2,1-2H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LGCYWKVKEUXTGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.11542367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H18O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OCCOC1=CC=C(C=C1)C(=O)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OCCOC1=CC=C(C=C1)C(=O)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.11542367 19 0 0 0 0 0 0 0 1 -1