57164383 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 8 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 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 10 17 9 14 18 17 20 36 20 8 9 21 22 10 23 24 11 25 26 12 13 15 27 16 28 15 16 29 30 19 20 31 32 33 34 35 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 28 29 30 31 32 33 34 35 36 5.4641 2.866 3.732 7.1962 2 3.732 4.5981 4.5981 3.732 5.4641 3.732 2.866 4.5981 3.732 2.866 4.5981 6.3301 2.866 6.3301 2.866 4.8101 5.2087 4.386 3.9875 5.6762 6.0747 2.3291 5.135 2.3291 5.135 2.654 2.2554 6.9501 6.3301 5.7101 2 4.06 1.56 -2.94 4.06 -4.94 -4.94 1.56 2.56 1.06 3.06 0.06 -0.44 -0.44 -1.94 -1.44 -1.44 4.56 -3.44 5.56 -4.44 0.9774 1.6677 3.1426 2.4523 2.4774 3.1677 -0.13 -0.13 -1.75 -1.75 -2.8574 -3.5477 5.56 6.18 5.56 -5.56 8 8 8 8 8 8 11 11 12 13 14 14 12 13 15 16 15 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 344 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D263284351E823920A4C0110BA9878ACCB0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-acetoxybutanoyl)phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-acetyloxy-1-oxobutyl)phenoxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-acetyloxybutanoyl)phenoxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-acetyloxybutanoyl)phenoxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-acetyloxybutanoyl)phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-acetoxybutanoyl)phenoxy]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16O6/c1-10(15)19-8-2-3-13(16)11-4-6-12(7-5-11)20-9-14(17)18/h4-7H,2-3,8-9H2,1H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CBYHOKTVIDCKTJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.09468823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCCCC(=O)C1=CC=C(C=C1)OCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCCCC(=O)C1=CC=C(C=C1)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.09468823 20 0 0 0 0 0 0 0 1 -1