70595667 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 28 28 29 29 29 32 32 32 33 33 33 30 32 31 33 30 31 74 75 8 14 15 34 9 16 17 35 10 36 37 11 38 39 20 22 21 23 18 24 26 19 25 27 40 41 42 43 44 45 46 47 48 49 50 51 28 30 52 29 31 53 24 54 25 55 26 56 27 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 12 28 30 52 3 1 19 13 29 31 53 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 9.673 3.135 10.539 4.001 8.807 7.9409 1.403 8.807 2.269 8.807 2.269 8.807 2.269 7.9409 7.0749 1.403 0.5369 8.807 2.269 7.9409 3.135 9.673 1.403 7.9409 3.135 9.673 1.403 7.9409 1.403 9.673 3.135 10.539 4.001 7.404 1.403 9.019 9.4175 2.481 2.8796 7.3209 7.9409 8.5609 7.3849 6.538 6.7649 0.783 1.403 2.023 0.8469 0 0.2269 8.807 2.269 7.404 3.672 10.2099 0.866 7.404 3.672 10.2099 0.866 8.2509 7.404 7.6309 1.713 0.866 1.093 10.849 11.0759 10.229 4.311 4.538 3.691 9.3439 8.27 7.62 8.87 6.12 7.37 10.6569 1.62 2.87 2.12 3.37 3.12 4.37 5.12 6.37 0.62 2.12 1.87 3.37 6.12 7.37 3.62 4.87 3.62 4.87 4.62 5.87 4.62 5.87 6.62 7.87 6.62 7.87 8.12 9.37 1.31 3.49 1.5374 2.2277 2.7874 3.4777 0.62 0 0.62 2.6569 2.43 1.5831 1.87 1.25 1.87 3.9069 3.68 2.8331 6.74 7.99 3.31 4.56 3.31 4.56 4.93 6.18 4.93 6.18 7.1569 6.93 6.0831 8.4069 8.18 7.3331 7.5831 8.43 8.6569 8.8331 9.68 9.9069 10.9669 10.9669 8 8 8 8 8 8 8 8 3 3 8 8 8 8 10 10 11 11 12 12 13 13 18 19 20 21 22 23 20 22 21 23 24 26 25 27 28 29 24 25 26 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 215 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000000000000306000000000000000014000001A00000800000D00809802320880000400880220D2080002000020000008880100008808203280151080200024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(4-isobutylphenyl)propanoate;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-methylpropyl)phenyl]propanoic acid methyl ester;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-isobutylphenyl)propionic acid methyl ester;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C14H20O2.H2O/c2*1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4;/h2*5-8,10-11H,9H2,1-4H3;1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WZWZQCCXRJPDHR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.30322444 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H42O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC.CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC.O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC.CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.30322444 33 2 0 2 0 0 0 0 3 -1