70004531 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 4 4 5 6 6 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 7 28 13 16 8 17 31 17 7 8 18 19 10 20 9 11 12 21 22 23 14 24 15 25 14 15 26 27 17 29 30 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 7 1 6 10 20 3 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 5.4641 3.732 2.866 2 3.732 4.5981 4.5981 3.732 3.732 3.732 2.866 4.5981 3.732 2.866 4.5981 2.866 2.866 4.8101 5.2087 4.5981 4.042 3.1951 3.422 2.3291 5.135 2.3291 5.135 5.4641 2.654 2.2554 2 4 -2 2.5 -4 -4 2.5 3.5 2 1 4 0.5 0.5 -1 -0.5 -0.5 -2.5 -3.5 1.9174 2.6077 4.12 4.5369 4.31 3.4631 0.81 0.81 -0.81 -0.81 4.62 -1.9174 -2.6077 -4.62 3 8 8 8 8 8 8 7 9 9 11 12 13 13 1 11 12 14 15 14 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 268 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363684351E827920A4E0110BA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-hydroxybutanoyl)phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-hydroxy-1-oxobutyl)phenoxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-hydroxybutanoyl)phenoxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-hydroxybutanoyl)phenoxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-oxidanylbutanoyl)phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-hydroxybutanoyl)phenoxy]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14O5/c1-8(13)6-11(14)9-2-4-10(5-3-9)17-7-12(15)16/h2-5,8,13H,6-7H2,1H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DBWNDOLIMBEKJA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 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 2021.05.07 C12H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC(=O)C1=CC=C(C=C1)OCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC(=O)C1=CC=C(C=C1)OCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 17 1 0 1 0 0 0 0 1 -1