8456 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 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 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 13 8 26 10 13 4 5 6 7 8 9 14 15 16 17 18 19 20 21 22 11 10 23 12 12 24 25 27 28 29 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 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 2.5369 6.001 4.269 4.269 4.269 5.269 3.269 3.403 5.135 5.135 3.403 4.269 6.001 4.889 4.269 3.649 5.269 5.889 5.269 3.269 2.649 3.269 5.672 2.866 4.269 2 5.381 6.001 6.621 0.5 -1.5 1.5 0.5 2.5 1.5 1.5 0 0 -1 -1 -1.5 -2.5 2.5 3.12 2.5 0.88 1.5 2.12 2.12 1.5 0.88 0.31 -1.31 -2.12 0.19 -2.5 -3.12 -2.5 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 2011.09.13 160 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 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000E048098023206800006008002204200000208002020000888000608880C262286311A80702024C01108B807C0C0F00F81000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-tert-butyl-4-methoxy-phenol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-tert-butyl-4-methoxyphenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-tert-butyl-4-methoxyphenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-tert-butyl-4-methoxy-phenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-tert-butyl-4-methoxy-phenol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MRBKEAMVRSLQPH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.11503 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H16O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.24354 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)C1=C(C=CC(=C1)OC)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)C1=C(C=CC(=C1)OC)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 29.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.11503 13 0 0 0 0 0 0 0 1 3