7456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 11 11 11 10 11 9 19 10 5 6 10 7 12 8 13 9 14 9 15 16 17 18 1 1 1 1 2 2 1 1 1 1 2 1 2 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 3.732 2.866 2 2.866 2 3.732 2 3.732 2.866 2.866 3.732 1.4631 4.269 1.4631 4.269 4.352 3.732 3.112 2.3291 1.905 -2.595 1.905 0.405 -0.095 -0.095 -1.095 -1.095 -1.595 1.405 2.905 0.215 0.215 -1.405 -1.405 2.905 3.525 2.905 -2.905 8 8 8 8 8 8 4 4 5 6 7 8 5 6 7 8 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 136 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E80000600880220D208000200002420000888010608C808263282351A80710024C01108B98788EC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 4-hydroxybenzoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-hydroxybenzoic acid methyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 4-hydroxybenzoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 4-oxidanylbenzoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 methylparaben InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 LXCFILQKKLGQFO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 152.047344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H8O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 152.14732 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC(=O)C1=CC=C(C=C1)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC(=O)C1=CC=C(C=C1)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 46.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 152.047344 11 0 0 0 0 0 0 0 1 4