6641 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 2 3 4 5 9 10 6 7 8 11 13 12 14 30 31 32 27 28 29 24 25 26 21 22 23 15 34 16 33 17 36 18 35 19 38 20 37 19 40 20 39 42 41 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 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 3 3.866 3 3.866 3 3.866 4.866 2.866 4 2 2.134 4.732 3.866 3 2.134 4.732 3.866 3 3 3.866 2 1.38 2 4 4.62 4 2.866 2.246 2.866 4.866 5.486 4.866 5.269 1.597 2.4631 4.403 5.269 1.597 2.4631 4.403 3.866 3 -0.25 0.25 -1.25 1.25 -2.25 2.25 1.25 1.25 -1.25 -1.25 -2.75 2.75 -2.75 2.75 -3.75 3.75 -3.75 3.75 -4.25 4.25 -0.63 -1.25 -1.87 -1.87 -1.25 -0.63 1.87 1.25 0.63 0.63 1.25 1.87 2.44 -2.44 2.44 -2.44 4.06 -4.06 4.06 -4.06 4.87 -4.87 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 11 12 13 14 15 16 17 18 11 13 12 14 15 16 17 18 19 20 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 254 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000400000C4480980032008000000080022042000002000020000008880000088808262280111080300024C00108880780C0E00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [1-methyl-1-(1-methyl-1-phenyl-ethyl)peroxy-ethyl]benzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-phenylpropan-2-yldioxy)propan-2-ylbenzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (1-cumylperoxy-1-methyl-ethyl)benzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C18H22O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XMNIXWIUMCBBBL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 270.16198 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H22O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 270.36608 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C1=CC=CC=C1)OOC(C)(C)C2=CC=CC=C2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C1=CC=CC=C1)OOC(C)(C)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 18.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 270.16198 20 0 0 0 0 0 0 0 1 1