122903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 6 8 9 9 10 11 11 11 12 12 12 7 10 6 7 8 6 7 8 13 9 11 10 14 12 15 16 17 18 19 20 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 8 13 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 4.5981 2 5.4641 2.866 3.732 2.866 4.5981 3.732 2.866 3.732 4.5981 3.732 4.4682 2.3291 4.9081 5.135 4.2881 3.112 3.732 4.352 -0.75 0.75 0.75 2.25 0.75 0.25 0.25 1.75 -0.75 -1.25 2.25 -2.25 1.175 -1.06 1.7131 2.56 2.7869 -2.25 -2.87 -2.25 3 5 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 287 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800000000000000000000000000000000000000200000000000000000000000001A00000000000D048080000208000004008800A0D2080000080020200000080100004800001608010002000004A0000801020000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-acetyl-6-methyl-pyran-2,4-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-acetyl-6-methylpyran-2,4-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-acetyl-6-methylpyran-2,4-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-ethanoyl-6-methyl-pyran-2,4-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-acetyl-6-methyl-pyran-2,4-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PGRHXDWITVMQBC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 168.042259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H8O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 168.14672 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=O)C(C(=O)O1)C(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=O)C(C(=O)O1)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 60.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 168.042259 12 1 0 1 0 0 0 0 1 19