70603719 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 14 15 15 16 17 18 18 18 19 19 19 20 20 20 7 18 10 21 9 36 13 37 21 9 12 19 11 14 13 15 20 11 16 17 22 14 23 16 24 17 25 26 27 21 28 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 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 28 29 30 31 32 33 34 35 36 37 6.001 4.269 7.7331 2.5369 6.001 6.001 6.001 4.269 6.8671 4.269 6.8671 5.135 3.403 5.135 5.135 3.403 5.135 5.135 6.001 4.269 5.135 7.404 4.5981 4.5981 5.672 2.866 5.672 4.923 4.5244 6.621 6.001 5.381 3.649 4.269 4.889 8.27 2 1 -1 4 -4 -1 4 2 -4 3.5 -2 2.5 3.5 -3.5 2.5 -3.5 -2.5 -2.5 0.5 5 -5 -0.5 2.19 3.81 2.19 -3.81 -2.19 -2.19 1.0826 0.3923 5 5.62 5 -5 -5.62 -5 3.69 -3.69 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 10 10 12 13 15 9 12 11 14 13 15 11 16 17 14 16 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 346 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208020208002020000888004608880D272286311E827A20A5C0150AB80780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-methyl-phenyl) 2-(3-hydroxy-4-methyl-phenoxy)acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-hydroxy-4-methylphenoxy)acetic acid (3-hydroxy-4-methylphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-methylphenyl) 2-(3-hydroxy-4-methylphenoxy)acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-methylphenyl) 2-(3-hydroxy-4-methylphenoxy)acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methyl-3-oxidanyl-phenyl) 2-(4-methyl-3-oxidanyl-phenoxy)ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-hydroxy-4-methyl-phenoxy)acetic acid (3-hydroxy-4-methyl-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16O5/c1-10-3-5-12(7-14(10)17)20-9-16(19)21-13-6-4-11(2)15(18)8-13/h3-8,17-18H,9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GNQDTQYWYCYENX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)OCC(=O)OC2=CC(=C(C=C2)C)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)OCC(=O)OC2=CC(=C(C=C2)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.09977361 21 0 0 0 0 0 0 0 1 -1