3686 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 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 6 6 6 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 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 20 22 22 22 23 23 23 24 24 24 18 48 20 23 17 21 24 19 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 17 18 41 42 19 22 20 43 44 21 21 45 46 47 49 50 51 52 53 54 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 2 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 43 44 45 46 47 48 49 50 51 52 53 54 8.0622 2 2 3.732 5.4641 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 3.732 7.1962 3.732 7.1962 4.5981 2.866 8.0622 4.5981 2.866 3.732 5.4641 2 4.5981 5.6762 6.0747 5.252 4.8535 4.386 3.9875 6.5422 6.9407 4.8101 5.2087 6.1181 5.7196 3.52 3.1215 7.4082 7.8067 6.9841 6.5856 8.2742 8.6728 5.7741 6.001 5.1541 8.5991 1.38 2 2.62 4.2881 5.135 4.9081 5.845 -4.655 -2.655 -5.655 -4.655 0.345 1.345 -0.155 1.845 -1.155 2.845 -1.655 3.345 -2.655 4.345 -3.155 -3.155 4.845 -4.155 -4.155 -4.655 -2.655 -5.655 -6.155 -0.2376 0.4527 1.9276 1.2373 0.4276 -0.2627 1.2624 1.9527 -1.7376 -1.0473 3.4276 2.7373 -1.0724 -1.7627 2.7624 3.4527 4.9276 4.2373 4.2624 4.9527 -3.1919 -2.345 -2.1181 6.155 -5.655 -6.275 -5.655 -6.6919 -6.465 -5.6181 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0783800000000000000000000000000000000000000200000000000000000000000001A00000800000C04A0800202000000060088028050000200080020200000080140004800101200000400400004C00008010388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2,3-dimethoxy-5-methyl-6-(10-oxidanyldecyl)cyclohexa-2,5-diene-1,4-dione IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-p-benzoquinone InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 JGPMMRGNQUBGND-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 4.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 338.209324 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C19H30O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 338.4385 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 72.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 338.209324 24 0 0 0 0 0 0 0 1 69