457869 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 42 8 8 8 8 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 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 17 18 16 18 17 16 6 7 19 20 8 22 23 9 21 24 11 25 28 10 26 27 13 31 32 12 29 30 14 33 34 15 35 36 16 37 38 17 39 40 41 42 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 4.5981 6.3301 3.732 8.0622 3.732 4.5981 2.866 5.4641 2.866 2 6.3301 6.3301 2 7.1962 2.866 7.1962 3.732 5.4641 4.1306 3.3335 2.654 4.1996 4.9966 2.2554 5.8626 3.0781 3.4766 5.0656 6.9407 6.5422 1.788 1.3894 5.7196 6.1181 1.3894 1.788 7.8067 7.4082 2.4675 3.2646 5.8626 5.0656 -1.75 -1.75 -0.25 -1.75 1.75 1.25 1.25 1.75 0.25 -0.25 1.25 0.25 -1.25 -0.25 -1.75 -1.25 -1.25 -1.25 2.225 2.225 1.8326 0.7751 0.7751 1.1423 2.225 -0.3326 0.3577 2.225 1.1423 1.8326 0.3326 -0.3577 0.3577 -0.3326 -1.1423 -1.8326 -0.3577 0.3326 -2.225 -2.225 -0.7751 -0.7751 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 226 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 00000371E0703800000000000000000000000000000000000000000000000000000000000000001A0000000000080080800300080000040008000090080000000000000000000100000010001200000020000004000004000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dioxacyclohexadecane-4,16-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dioxacyclohexadecane-4,16-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dioxacyclohexadecane-4,16-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dioxacyclohexadecane-4,16-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dioxacyclohexadecane-4,16-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H24O4/c15-13-10-8-6-4-2-1-3-5-7-9-11-14(16)18-12-17-13/h1-12H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 BAJZDJVNEWQMHU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 256.167459 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H24O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 256.33796 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCCCCC(=O)OCOC(=O)CCCCC1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCCCCC(=O)OCOC(=O)CCCCC1 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 2011.09.13 256.167459 18 0 0 0 0 0 0 0 1 3