12902 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 41 42 43 44 45 46 47 48 49 8 6 6 6 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 49 5 11 12 13 6 14 15 16 7 17 18 19 8 9 8 10 9 10 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1 1 1 1 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 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 41 42 43 44 45 46 47 48 49 2.866 2.866 4.5981 6.3301 3.732 4.5981 5.4641 3.732 4.5981 5.4641 2 3.366 2.366 4.5981 5.5981 3.5981 7.1962 5.8301 6.8301 4.5981 6.001 1.69 1.4631 2.31 2.8291 3.676 3.903 2.903 2.056 1.8291 5.2181 4.5981 3.9781 5.5981 6.2181 5.5981 3.5981 2.9781 3.5981 6.8862 7.7331 7.5062 5.2932 5.5201 6.3671 7.3671 7.1401 6.2932 2.866 0.433 -1.567 1.433 -1.567 -1.067 0.433 -1.067 -0.067 -1.567 -0.067 -2.067 -2.433 -0.701 2.433 1.433 1.433 -2.067 -2.433 -0.701 -2.187 0.243 -1.53 -2.377 -2.6039 -2.743 -2.97 -2.123 -0.391 -0.164 -1.011 2.433 3.053 2.433 0.813 1.433 2.053 2.053 1.433 0.813 -2.6039 -2.377 -1.53 -2.123 -2.97 -2.743 -1.011 -0.164 -0.391 1.053 8 8 8 8 8 8 5 5 6 6 7 7 8 9 8 10 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 273 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0782000000000000000000000000000000000000000300000000000000000010000001A00000800000E0480980032068000020080022042000002000020200000880004088808262282111280700024C01108980780C0F00FA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-tritert-butylphenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-tritert-butylphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-tri<I>tert</I>-butylphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-tritert-butylphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-tritert-butylphenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-tritert-butylphenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PFEFOYRSMXVNEL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.229665576 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H30O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.229665576 19 0 0 0 0 0 0 0 1 2