70637032 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 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 18 19 20 22 22 22 23 23 23 12 14 11 43 13 44 13 21 22 21 8 9 10 24 13 25 26 27 28 29 30 31 32 12 15 33 34 35 17 18 36 37 38 19 20 21 19 39 20 40 41 42 23 45 46 47 48 49 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 2 12 15 33 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 40 41 42 43 44 45 46 47 48 49 8.27 6.538 4.001 3.135 9.136 7.404 1.403 2.269 0.5369 1.403 7.404 7.404 3.135 8.27 8.27 8.27 9.136 7.404 9.136 7.404 8.27 9.136 10.0021 0.866 2.6675 1.8705 0.8469 0 0.2269 0.783 1.403 2.023 7.404 7.192 6.7934 7.96 8.807 8.58 9.673 6.8671 9.673 6.8671 6.538 4.538 8.924 8.5255 10.3121 10.539 9.6921 2.62 0.62 5.37 3.87 7.12 7.12 4.87 5.37 5.37 3.87 1.12 2.12 4.87 3.62 0.62 5.62 4.12 4.12 5.12 5.12 6.62 8.12 8.62 4.56 5.845 5.845 5.9069 5.68 4.8331 3.87 3.25 3.87 0.5 2.7026 2.0123 0.0831 0.31 1.1569 3.81 3.81 5.43 5.43 0 5.06 8.7026 8.0123 8.0831 8.93 9.1569 3 8 8 8 8 8 8 11 14 14 16 16 17 18 2 17 18 19 20 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 276 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000D14A09802320E80000600880220D208000208002420000888010608C80D363284351A827920A4C0110BA98788EC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(2-hydroxypropoxy)benzoate;3-methylbutanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-hydroxypropoxy)benzoic acid ethyl ester;3-methylbutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(2-hydroxypropoxy)benzoate;3-methylbutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(2-hydroxypropoxy)benzoate;3-methylbutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(2-oxidanylpropoxy)benzoate;3-methylbutanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-hydroxypropoxy)benzoic acid ethyl ester;3-methylbutyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16O4.C5H10O2/c1-3-15-12(14)10-4-6-11(7-5-10)16-8-9(2)13;1-4(2)3-5(6)7/h4-7,9,13H,3,8H2,1-2H3;4H,3H2,1-2H3,(H,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HUVNPRGBUPJRBX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.17293854 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H26O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CC=C(C=C1)OCC(C)O.CC(C)CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CC=C(C=C1)OCC(C)O.CC(C)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.17293854 23 1 0 1 0 0 0 0 2 -1