235414 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 43 44 45 8 8 6 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 1 1 1 1 2 3 3 3 3 4 4 4 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 16 16 16 17 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 44 45 1 1 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 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 43 44 45 4.5981 3.732 4.5981 5.4641 3.732 6.3301 2.866 6.3301 2.866 7.1962 2 7.1962 2 6.3301 2.866 5.4641 3.732 4.1996 4.9966 5.8626 5.0656 4.1306 3.3335 6.9407 6.5422 2.654 2.2554 5.7196 6.1181 3.0781 3.4766 7.8067 7.4082 1.788 1.3894 7.4082 7.8067 1.3894 1.788 5.9316 6.7287 2.4675 3.2646 5.8626 5.0656 -1.75 -0.25 1.25 1.75 1.75 1.25 1.25 0.25 0.25 -0.25 -0.25 -1.25 -1.25 -1.75 -1.75 -1.25 -1.25 0.7751 0.7751 2.225 2.225 2.225 2.225 1.1423 1.8326 1.8326 1.1423 0.3577 -0.3326 -0.3326 0.3577 -0.3577 0.3326 0.3326 -0.3577 -1.8326 -1.1423 -1.1423 -1.8326 -2.225 -2.225 -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 2011.09.13 189 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000800A0800200080000040008000090080000000000000000000100000000001200000002000004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 oxacyclohexadecan-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 oxacyclohexadecan-2-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 oxacyclohexadecan-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-oxacyclohexadecan-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 oxacyclohexadecan-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FKUPPRZPSYCDRS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 240.20893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H28O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 240.38162 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCCCCCCOC(=O)CCCCCC1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCCCCCCOC(=O)CCCCCC1 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 240.20893 17 0 0 0 0 0 0 0 1 2