8035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 6 7 7 7 8 8 8 6 5 4 6 11 12 5 9 10 8 7 13 14 15 16 17 18 2 2 1 1 1 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 5.4641 2.866 4.5981 3.732 2.866 5.4641 6.3301 2 4.1306 3.3335 4.1996 4.9966 6.0201 6.8671 6.6401 2.31 1.4631 1.69 1.25 -1.25 -0.25 0.25 -0.25 0.25 -0.25 0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7869 -0.56 0.2869 0.7869 0.56 -0.2869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 91.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A000000000008048080000200000000000800801000000000000000000000010000000000120000000000000000000000010900000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 hexane-2,5-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 hexane-2,5-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 hexane-2,5-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 hexane-2,5-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 hexane-2,5-dione InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OJVAMHKKJGICOG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 114.06808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H10O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 114.1424 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)CCC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)CCC(=O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 34.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 114.06808 8 0 0 0 0 0 0 0 1 6