31404 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 30 31 32 33 34 35 36 37 38 39 40 8 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 6 40 4 9 10 11 5 12 13 14 6 7 6 8 15 17 15 18 25 26 27 22 23 24 19 20 21 33 34 35 30 31 32 28 29 36 16 37 38 39 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 2.866 4.5981 2.866 4.5981 3.732 3.732 5.4641 4.5981 4.5981 5.5981 3.5981 2 3.366 2.366 5.4641 6.3301 6.001 4.5981 3.5981 2.9781 3.5981 5.5981 6.2181 5.5981 5.2181 4.5981 3.9781 2.903 2.056 2.8291 3.676 3.903 1.69 1.4631 2.31 1.8291 6.0201 6.8671 6.6401 2.866 0.433 1.433 -1.567 0.433 -1.067 -0.067 -0.067 -1.567 2.433 1.433 1.433 -2.067 -2.433 -0.701 -1.067 -1.567 0.243 -2.187 2.053 1.433 0.813 0.813 1.433 2.053 2.433 3.053 2.433 -0.391 -0.164 -2.743 -2.97 -2.123 -1.53 -2.377 -2.6039 -1.011 -2.1039 -1.877 -1.03 1.053 8 8 8 8 8 8 4 4 5 5 7 8 6 7 6 8 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 207 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 00000371E0702000000000000000000000000000000000000000300000000000000000010000001A00000800000E0480980032068000020080022042000002000020200000880004088808262282111280700024C01108980780C0E00FA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-ditert-butyl-4-methyl-phenol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-ditert-butyl-4-methylphenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-ditert-butyl-4-methylphenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-ditert-butyl-4-methyl-phenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-ditert-butyl-4-methyl-phenol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NLZUEZXRPGMBCV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 220.182715 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H24O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 220.35046 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 20.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 220.182715 16 0 0 0 0 0 0 0 1 2