72200982 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 8 8 8 8 8 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 4 -1 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 18 20 21 22 22 12 14 22 48 19 23 23 7 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 36 37 38 39 40 16 17 19 20 21 20 41 21 42 19 22 43 44 45 46 23 47 1 1 1 1 2 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 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 22 2 18 23 47 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 5.4641 5.4641 4.5981 7.1962 8.0622 3.732 2.866 3.732 2.866 4.5981 2 4.5981 2 5.4641 5.4641 6.3301 4.5981 6.3301 5.4641 6.3301 4.5981 6.3301 7.1962 3.9441 4.3426 2.654 2.2554 3.52 3.1215 3.0781 3.4766 4.8101 5.2087 1.788 1.3894 4.386 3.9875 1.38 2 2.62 6.8671 4.0611 6.5422 6.9407 6.8671 4.0611 5.7932 5.4641 -0.5 5.5 4 6.5 5 -3.5 -4 -2.5 -5 -2 -5.5 -1 -6.5 0.5 2.5 1 1 4 3.5 2 2 5 5.5 -4.0826 -3.3923 -3.4174 -4.1077 -1.9174 -2.6077 -5.5826 -4.8923 -2.5826 -1.8923 -4.9174 -5.6077 -0.4174 -1.1077 -6.5 -7.12 -6.5 0.69 0.69 3.4174 4.1077 2.31 2.31 4.69 6.12 8 8 8 8 8 8 3 14 14 15 15 16 17 22 16 17 20 21 20 21 2 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 342 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363684351A827920A4E01109A9878BCCB0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(4-octoxyphenyl)-4-oxo-butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-octoxyphenyl)-2-oxidanyl-4-oxidanylidene-butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-keto-4-(4-octoxyphenyl)butyrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H26O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,17,20H,2-7,12-13H2,1H3,(H,21,22)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OGBZNFKCNDTUFT-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.17019889 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H25O5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCOC1=CC=C(C=C1)C(=O)CC(C(=O)[O-])O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCOC1=CC=C(C=C1)C(=O)CC(C(=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.17019889 23 1 0 1 0 0 0 0 1 -1