69219226 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 8 8 6 6 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 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 11 17 20 48 5 8 9 10 6 12 13 14 7 11 7 15 23 24 25 26 27 28 29 30 31 32 16 33 34 35 36 37 38 39 40 41 16 42 43 18 19 20 44 21 45 22 22 46 47 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 2 1 1 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 6.001 2.5369 7.7331 9.4651 7.7331 8.5991 8.5991 7.7331 8.7331 6.7331 6.8671 10.3312 8.9651 9.9651 7.7331 6.8671 5.135 4.269 5.135 3.403 4.269 3.403 9.136 8.3531 7.7331 7.1131 8.7331 9.3531 8.7331 6.7331 6.1131 6.7331 10.0212 10.8681 10.6412 8.4282 8.6551 9.5021 10.5021 10.2751 9.4282 7.7331 6.3301 4.269 5.672 4.269 2.866 2 0.433 0.433 1.433 -1.567 0.433 -1.067 -0.067 2.433 1.433 1.433 -0.067 -2.067 -2.433 -0.701 -1.567 -1.067 -0.067 0.433 -1.067 -0.067 -1.567 -1.067 0.243 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 -2.187 -1.377 1.053 -1.377 -2.187 -1.377 0.123 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 11 15 17 17 18 19 20 21 7 11 7 15 16 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000E048098003206800006008002204200000208002020000888000608880C272286311A827820A5C01508B80780E0FC0FA0000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-ditert-butylphenoxy)phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-ditert-butylphenoxy)phenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-di<I>tert</I>-butylphenoxy)phenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-ditert-butylphenoxy)phenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-ditert-butylphenoxy)phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-ditert-butylphenoxy)phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H26O2/c1-19(2,3)14-10-11-18(17(12-14)20(4,5)6)22-16-9-7-8-15(21)13-16/h7-13,21H,1-6H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KNOFNOKIMWXSED-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.193280068 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H26O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=CC(=C(C=C1)OC2=CC=CC(=C2)O)C(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=CC(=C(C=C1)OC2=CC=CC(=C2)O)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 29.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.193280068 22 0 0 0 0 0 0 0 1 -1