20461102 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 8 8 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 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 17 18 14 43 16 44 4 8 9 10 6 19 20 7 11 12 13 7 21 22 23 24 14 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 16 40 18 18 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 2.5369 6.001 4.269 4.269 6.001 5.135 5.135 4.269 5.269 3.269 6.8671 5.501 6.501 3.403 5.135 5.135 3.403 4.269 4.0569 3.6584 5.3471 5.7456 4.923 4.5244 5.269 5.889 5.269 3.269 2.649 3.269 7.1771 7.404 6.5571 6.038 5.191 4.9641 5.9641 6.811 7.038 5.672 2.866 4.269 2 6.001 -1.123 -3.123 -0.123 0.877 2.877 1.377 2.377 -1.123 -0.123 -0.123 3.377 3.743 2.011 -1.623 -1.623 -2.623 -2.623 -3.123 1.4596 0.7693 0.7944 1.4846 2.9596 2.2693 -0.743 -0.123 0.497 0.497 -0.123 -0.743 2.8401 3.687 3.9139 4.053 4.28 3.433 1.701 1.474 2.321 -1.313 -2.933 -3.743 -1.433 -3.743 8 8 8 8 8 8 8 8 14 15 16 17 14 15 17 16 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 252 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000E0480980032068000020080022042000002000020200008880006088808262282111280700024C011089807C0C0F00F81000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1,1,5,5-tetramethylhexyl)benzene-1,4-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2,6,6-trimethylheptan-2-yl)benzene-1,4-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2,6,6-trimethylheptan-2-yl)benzene-1,4-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2,6,6-trimethylheptan-2-yl)benzene-1,4-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2,6,6-trimethylheptan-2-yl)benzene-1,4-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1,1,5,5-tetramethylhexyl)hydroquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H26O2/c1-15(2,3)9-6-10-16(4,5)13-11-12(17)7-8-14(13)18/h7-8,11,17-18H,6,9-10H2,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XZTLOTDIBXXBDL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.193280068 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H26O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.38 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)CCCC(C)(C)C1=C(C=CC(=C1)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)CCCC(C)(C)C1=C(C=CC(=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.193280068 18 0 0 0 0 0 0 0 1 -1