16300 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 8 8 8 8 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 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 13 11 12 10 11 6 7 16 17 8 20 21 9 18 19 10 22 23 11 24 25 14 28 29 15 26 27 33 34 35 30 31 32 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 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 3.732 10.6603 4.5981 9.7942 7.1962 6.3301 8.0622 5.4641 8.9282 4.5981 9.7942 11.5263 2.866 12.3923 2 7.5947 6.7976 7.6636 8.4607 5.9316 6.7287 5.8626 5.0656 9.3267 8.5297 2.4675 3.2646 11.1278 11.9248 2.31 1.4631 1.69 12.7023 12.9292 12.0823 0.75 0.75 -0.75 -0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.75 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.2869 1.06 0.2131 0.2131 1.06 1.2869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 169 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703800000000000000000000000000000000000000000000000000000000000000001A00000000000800A0800202080000040008000090080000000000000000000100000000001200000002000004000000000188C8208000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 diethyl heptanedioate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 heptanedioic acid diethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 diethyl heptanedioate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 diethyl heptanedioate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 pimelic acid diethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H20O4/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 LKKOGZVQGQUVHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 216.136159 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H20O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 216.2741 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)CCCCCC(=O)OCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)CCCCCC(=O)OCC 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 2011.09.13 216.136159 15 0 0 0 0 0 0 0 1 1