71137435 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 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 2 2 3 3 3 4 4 4 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 33 11 40 5 6 8 5 7 9 10 13 12 19 20 11 21 11 22 15 16 14 23 24 25 26 17 18 27 28 29 30 31 32 34 35 36 37 38 39 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 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 3.732 7.1962 5.4641 4.5981 4.5981 5.4641 3.732 6.3301 5.4641 6.3301 6.3301 3.732 4.5981 2.866 6.3301 7.1962 2.866 2 3.52 3.1215 6.8671 5.4641 4.269 4.9081 4.0611 4.2881 6.9501 6.3301 5.7101 6.8862 7.7331 7.5062 3.1951 2.246 2.866 3.486 2.31 1.4631 1.69 7.1962 1 -1 1 -0.5 0.5 2 -1 0.5 -1 2.5 -0.5 -2 2.5 -2.5 3.5 2 -3.5 -2 -0.4174 -1.1077 0.81 -1.62 -2.31 3.0369 2.81 1.9631 3.5 4.12 3.5 1.4631 1.69 2.5369 0.69 -3.5 -4.12 -3.5 -1.4631 -1.69 -2.5369 -1.62 8 8 8 8 8 8 3 3 4 4 8 9 5 8 5 9 11 11 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 333 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 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000C0480980032068000020080022042000002000020200000880006088808262282111280700024C011089807C0C0F00E01000300000800000200060000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1,2-dimethylprop-1-enyl)-6-(3-methylbut-2-enyl)benzene-1,4-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enyl)-6-(3-methylbut-2-en-2-yl)benzene-1,4-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enyl)-6-(3-methylbut-2-en-2-yl)benzene-1,4-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enyl)-6-(3-methylbut-2-en-2-yl)benzene-1,4-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-2-enyl)-6-(3-methylbut-2-en-2-yl)benzene-1,4-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1,2-dimethylprop-1-enyl)-6-(3-methylbut-2-enyl)hydroquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H22O2/c1-10(2)6-7-13-8-14(17)9-15(16(13)18)12(5)11(3)4/h6,8-9,17-18H,7H2,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CISQDFSWJBMNDW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.161979940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H22O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC1=C(C(=CC(=C1)O)C(=C(C)C)C)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC1=C(C(=CC(=C1)O)C(=C(C)C)C)O)C 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 2021.05.07 246.161979940 18 0 0 0 0 0 0 0 1 -1