71 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 6 6 6 6 6 6 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 10 18 9 10 11 19 11 7 8 12 13 9 14 15 10 16 17 11 1 1 2 2 1 1 2 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 2.5369 6.8671 3.403 8.5991 7.7331 5.135 6.001 4.269 6.8671 3.403 7.7331 4.7365 5.5335 6.3996 5.6025 4.6675 3.8705 2 9.136 0.25 -1.25 -1.25 -0.25 1.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.06 0.06 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 183 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000804808000000800000200080080900802000000000000000001400000000012000000004000040000000001884E002000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-oxohexanedioic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-oxohexanedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-oxohexanedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-oxidanylidenehexanedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ketoadipic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FGSBNBBHOZHUBO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 160.037173 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H8O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 160.12472 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(CC(=O)C(=O)O)CC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(CC(=O)C(=O)O)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 91.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 160.037173 11 0 0 0 0 0 0 0 1 2