7184 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 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 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 6 9 9 14 28 5 6 15 16 7 17 18 19 20 21 22 23 9 10 11 12 24 13 25 14 26 14 27 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 3.732 2 2.866 4.5981 4.5981 3.732 5.4641 2.866 2.866 2 3.732 2 3.732 2.866 4.8101 5.2087 4.386 3.9875 3.52 3.1215 5.7741 6.001 5.1541 1.4631 4.269 1.4631 4.269 2.3291 0.905 0.905 -3.595 2.405 3.405 1.905 3.905 -0.595 0.405 -1.095 -1.095 -2.095 -2.095 -2.595 1.8224 2.5127 3.9876 3.2973 2.4876 1.7973 3.3681 4.215 4.4419 -0.785 -0.785 -2.405 -2.405 -3.905 8 8 8 8 8 8 8 8 10 11 12 13 10 11 12 13 14 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 171 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000200002420000888010608C808263282351A82710024C01108B98788EC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 butyl 4-hydroxybenzoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-hydroxybenzoic acid butyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 butyl 4-hydroxybenzoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 butyl 4-oxidanylbenzoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-hydroxybenzoic acid butyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QFOHBWFCKVYLES-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 194.094294 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H14O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 194.22706 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCOC(=O)C1=CC=C(C=C1)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCOC(=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 2011.09.13 194.094294 14 0 0 0 0 0 0 0 1 4