53249722 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 17 17 17 17 18 18 18 18 12 33 14 34 19 41 20 42 19 20 8 9 10 11 12 13 21 22 23 24 25 26 27 28 29 15 14 30 16 16 31 32 19 35 36 37 20 38 39 40 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 5.3429 8.807 7.6725 2.269 6.8064 1.403 7.0749 7.0749 7.0749 8.0749 6.0749 6.2089 7.9409 7.9409 6.2089 7.0749 5.9404 0.5369 6.8064 1.403 7.6949 7.0749 6.4549 8.0749 8.6949 8.0749 6.0749 5.4549 6.0749 8.4779 5.672 7.0749 4.8059 8.807 6.2504 5.4035 5.6304 0.8469 0 0.2269 8.2094 2.8059 6.6569 4.6569 1.5 5.12 0 3.62 7.6569 6.6569 8.6569 7.6569 7.6569 6.1569 6.1569 5.1569 5.1569 4.6569 1.5 5.12 1 4.62 8.6569 9.2769 8.6569 7.0369 7.6569 8.2769 8.2769 7.6569 7.0369 6.4669 4.8469 4.0369 6.3469 4.0369 2.0369 1.81 0.9631 5.6569 5.43 4.5831 1.19 4.81 8 8 8 8 8 8 8 8 12 13 14 15 12 13 15 14 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 179 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000E04809800320E80000200880220D2080002000020200008880006088808262282111280700024C011089807C0C0F00F81000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;2-tert-butylbenzene-1,4-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;2-tert-butylbenzene-1,4-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;2-<I>tert</I>-butylbenzene-1,4-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;2-tert-butylbenzene-1,4-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butylbenzene-1,4-diol;ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;2-tert-butylhydroquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H14O2.2C2H4O2/c1-10(2,3)8-6-7(11)4-5-9(8)12;2*1-2(3)4/h4-6,11-12H,1-3H3;2*1H3,(H,3,4) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LGZXVUPUMFEWEJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.14163842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H22O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)O.CC(=O)O.CC(C)(C)C1=C(C=CC(=C1)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)O.CC(=O)O.CC(C)(C)C1=C(C=CC(=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.14163842 20 0 0 0 0 0 0 0 3 -1