59638968 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 10 31 12 32 4 6 7 8 5 15 16 9 17 18 19 20 21 22 23 24 25 26 27 10 11 13 12 28 14 14 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2.5369 6.001 5.135 5.135 4.269 5.135 6.135 4.135 4.269 3.403 5.135 5.135 3.403 4.269 5.3471 5.7456 4.0569 3.6584 5.755 5.135 4.515 6.135 6.755 6.135 4.135 3.515 4.135 5.672 2.866 4.269 2 6.001 -0.44 -2.44 2.06 1.06 0.56 3.06 2.06 2.06 -0.44 -0.94 -0.94 -1.94 -1.94 -2.44 0.4774 1.1677 1.1426 0.4523 3.06 3.68 3.06 1.44 2.06 2.68 2.68 2.06 1.44 -0.63 -2.25 -3.06 -0.75 -3.06 8 8 8 8 8 8 9 9 10 11 12 13 10 11 13 12 14 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 172 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000E0480980032068000020080022042000002000020200008880006088808262282111280700024C011089807C0C0F00F01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-dimethylbutyl)benzene-1,4-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-dimethylbutyl)benzene-1,4-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-dimethylbutyl)benzene-1,4-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-dimethylbutyl)benzene-1,4-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-dimethylbutyl)benzene-1,4-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-dimethylbutyl)hydroquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H18O2/c1-12(2,3)7-6-9-8-10(13)4-5-11(9)14/h4-5,8,13-14H,6-7H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RLSGGEDNESANPA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.130679813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H18O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)CCC1=C(C=CC(=C1)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)CCC1=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 2021.05.07 194.130679813 14 0 0 0 0 0 0 0 1 -1