71067172 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 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 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 15 16 16 16 8 37 14 38 4 5 10 17 8 11 15 18 19 7 8 12 9 20 21 13 22 23 24 25 26 14 27 14 28 16 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 4 5 10 17 3 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 2.866 6.3301 4.5981 4.5981 5.4641 3.732 2.866 3.732 2.866 3.732 5.4641 4.5981 2 5.4641 5.4641 2 4.5981 5.6762 6.0747 2.654 2.2554 3.0781 3.4766 4.042 3.1951 3.422 6.001 4.5981 1.788 1.3894 6.0841 5.4641 4.8441 1.38 2 2.62 2.3291 6.3301 1 -1 2 1 2.5 -0.5 -1 0.5 -2 2.5 0.5 -1 -2.5 -0.5 3.5 -3.5 2.62 1.9174 2.6077 -0.4174 -1.1077 -2.5826 -1.8923 3.0369 2.81 1.9631 0.81 -1.62 -1.9174 -2.6077 3.5 4.12 3.5 -3.5 -4.12 -3.5 0.69 -1.62 3 8 8 8 8 8 8 3 4 4 6 6 11 12 10 8 11 8 12 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 193 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D0480980032068000020080022042000002000020200000880006088808262282111280700024C011089807C0C0F00E81000300000800000200060000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butyl-6-sec-butyl-benzene-1,4-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-6-butylbenzene-1,4-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-6-butylbenzene-1,4-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-6-butylbenzene-1,4-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-6-butyl-benzene-1,4-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butyl-6-sec-butyl-hydroquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H22O2/c1-4-6-7-11-8-12(15)9-13(14(11)16)10(3)5-2/h8-10,15-16H,4-7H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LGBQHNUPNXGBQS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.161979940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H22O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C(=CC(=C1)O)C(C)CC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C(=CC(=C1)O)C(C)CC)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 2021.05.07 222.161979940 16 1 0 1 0 0 0 0 1 -1