8441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 13 13 13 14 14 14 11 13 12 14 11 12 7 9 11 8 10 12 8 15 16 10 17 18 19 20 21 22 23 24 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 2 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 3.732 2 2 3.732 2.866 2.866 2 2 3.732 3.732 2.866 2.866 3.732 2 1.4631 1.4631 4.269 4.269 4.352 3.732 3.112 1.38 2 2.62 2.5 -2.5 2.5 -2.5 1 -1 0.5 -0.5 0.5 -0.5 2 -2 3.5 -3.5 0.81 -0.81 0.81 -0.81 3.5 4.12 3.5 -3.5 -4.12 -3.5 8 8 8 8 8 8 5 5 6 6 7 9 7 9 8 10 8 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 192 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C00809802320880000400880220D208000200002400000888010008C808263280351880310024C00108A98788C8308E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 dimethyl benzene-1,4-dicarboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 dimethyl benzene-1,4-dicarboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 dimethyl benzene-1,4-dicarboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 benzene-1,4-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WOZVHXUHUFLZGK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 194.057909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H10O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 194.184 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC(=O)C1=CC=C(C=C1)C(=O)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC(=O)C1=CC=C(C=C1)C(=O)OC 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 2011.09.13 194.057909 14 0 0 0 0 0 0 0 1 1