16043 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 8 8 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 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 8 25 10 26 4 5 6 7 8 9 13 14 21 15 16 17 18 19 20 11 10 22 12 12 23 24 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 2.5369 6.001 4.269 4.269 4.269 5.269 3.269 3.403 5.135 5.135 3.403 4.269 4.889 4.269 5.269 5.889 5.269 3.269 2.649 3.269 3.649 5.672 2.866 4.269 2 6.001 0.31 -1.69 1.31 0.31 2.31 1.31 1.31 -0.19 -0.19 -1.19 -1.19 -1.69 2.31 2.93 0.69 1.31 1.93 1.93 1.31 0.69 2.31 0.12 -1.5 -2.31 0 -2.31 8 8 8 8 8 8 4 4 8 9 10 11 8 9 11 10 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 148 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000E0480980032068000020080022042000002000020200008880006088808262282111280700024C011089807C0C0F00F81000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-tert-butylbenzene-1,4-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-tert-butylbenzene-1,4-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-tert-butylbenzene-1,4-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-tert-butylbenzene-1,4-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-tert-butylhydroquinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 BGNXCDMCOKJUMV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 166.09938 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H14O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 166.21696 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)C1=C(C=CC(=C1)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)C1=C(C=CC(=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 166.09938 12 0 0 0 0 0 0 0 1 7