69275227 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 38 39 8 8 8 8 6 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 8 12 9 19 39 19 6 7 20 21 9 22 23 13 24 25 11 19 26 10 14 15 18 27 28 16 17 29 30 31 16 32 17 33 34 35 36 37 38 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 8 1 11 19 26 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 32 33 34 35 36 37 38 39 4.5981 3.732 2.866 4.5981 5.4641 5.4641 6.3301 3.732 4.5981 4.5981 2.866 4.5981 6.3301 5.4641 3.732 5.4641 3.732 2 3.732 5.252 4.8535 5.6762 6.0747 6.5422 6.9407 3.732 3.2646 2.4675 6.9501 6.3301 5.7101 6.001 3.1951 6.001 3.1951 1.69 1.4631 2.31 2.866 -2.19 2.31 -4.19 -4.19 3.31 2.31 3.81 -2.69 1.81 0.81 -2.19 -1.19 4.81 0.31 0.31 -0.69 -0.69 -2.69 -3.69 3.8926 3.2023 1.7274 2.4177 3.2274 3.9177 -2.07 -1.715 -1.715 4.81 5.43 4.81 0.62 0.62 -1 -1 -2.1531 -3 -3.2269 -4.81 3 8 8 8 8 8 8 8 10 10 12 12 14 15 11 14 15 16 17 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 293 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D263284351E827920A4C0110BA98788CCE0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-pentanoylphenoxy)butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(1-oxopentyl)phenoxy]butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-pentanoylphenoxy)butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-pentanoylphenoxy)butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-pentanoylphenoxy)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-valerylphenoxy)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20O4/c1-3-5-6-13(16)11-7-9-12(10-8-11)19-14(4-2)15(17)18/h7-10,14H,3-6H2,1-2H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FXVIZLLJDWXHFU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.13615911 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(=O)C1=CC=C(C=C1)OC(CC)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(=O)C1=CC=C(C=C1)OC(CC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.13615911 19 1 0 1 0 0 0 0 1 -1