510675 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 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 1 1 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 10 12 18 20 21 41 21 7 8 22 23 9 24 25 10 26 27 11 28 29 30 31 32 33 34 13 15 14 35 16 18 17 36 17 37 38 19 20 39 40 21 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 38 39 40 41 4.5981 5.4641 6.3301 8.0622 8.9282 3.732 2.866 3.732 2.866 4.5981 2 5.4641 5.4641 6.3301 6.3301 7.1962 7.1962 6.3301 7.1962 7.1962 8.0622 3.9441 4.3426 2.654 2.2554 3.52 3.1215 3.0781 3.4766 4.8101 5.2087 1.69 1.4631 2.31 4.9272 6.3301 7.7331 7.7331 7.4082 7.8067 8.5991 -0.905 2.595 4.095 5.095 3.595 -3.405 -3.905 -2.405 -4.905 -1.905 -5.405 -0.405 0.595 1.095 -0.905 0.595 -0.405 2.095 2.595 3.595 4.095 -3.9876 -3.2973 -3.3224 -4.0127 -1.8224 -2.5127 -5.4876 -4.7973 -2.4876 -1.7973 -4.8681 -5.715 -5.9419 0.905 -1.525 0.905 -0.715 2.0124 2.7027 5.405 8 8 8 8 8 8 12 12 13 14 15 16 13 15 14 16 17 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 364 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80C26328C351A827920A4C01108A9878BC8B08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexoxyphenyl)-2,4-dioxo-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexoxyphenyl)-2,4-dioxobutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexoxyphenyl)-2,4-dioxobutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexoxyphenyl)-2,4-dioxobutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexoxyphenyl)-2,4-bis(oxidanylidene)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-hexoxyphenyl)-2,4-diketo-butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20O5/c1-2-3-4-5-9-21-13-8-6-7-12(10-13)14(17)11-15(18)16(19)20/h6-8,10H,2-5,9,11H2,1H3,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MBVRVMGRODZEIS-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 2021.05.07 292.13107373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCOC1=CC=CC(=C1)C(=O)CC(=O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCOC1=CC=CC(=C1)C(=O)CC(=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.13107373 21 0 0 0 0 0 0 0 1 -1