16249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 8 5 9 5 10 9 10 6 7 14 15 16 11 12 13 9 10 17 18 1 1 1 1 2 2 1 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 3.866 3 5.5981 3.866 3 2 2.5 4.732 4.732 3.866 1.9631 2.19 3.0369 2 1.38 2 5.3426 4.9441 -1.317 0.183 -1.317 1.683 -0.817 -0.817 -1.683 0.183 -0.817 0.683 -1.373 -2.22 -1.993 -0.197 -0.817 -1.437 0.0754 0.7656 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 164 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603800000000000000000000000000000000000000240000000000000000000000001A000000000008048080000208000004000800009008000000000000000000010000001000040800002200000120000400000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2-dimethyl-1,3-dioxane-4,6-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2-dimethyl-1,3-dioxane-4,6-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2-dimethyl-1,3-dioxane-4,6-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2-dimethyl-1,3-dioxane-4,6-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2-dimethyl-1,3-dioxane-4,6-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GXHFUVWIGNLZSC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 144.042259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H8O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 144.12532 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1(OC(=O)CC(=O)O1)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1(OC(=O)CC(=O)O1)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 52.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 144.042259 10 0 0 0 0 0 0 0 1 2