16295 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 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 3 4 5 6 12 13 7 8 14 15 16 17 18 19 20 21 22 9 23 10 24 11 25 11 26 27 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 3 3 3 4 2 3.866 2.134 3.866 2.134 3.866 3 2.788 2.3894 4 4.62 4 2 1.38 2 4.176 4.403 3.556 1.597 4.403 1.597 4.403 3 0.75 1.75 -0.25 0.75 0.75 2.25 -0.75 -0.75 -1.75 -1.75 -2.25 2.3326 1.6423 0.13 0.75 1.37 1.37 0.75 0.13 1.7131 2.56 2.7869 -0.44 -0.44 -2.06 -2.06 -2.87 8 8 8 8 8 8 3 3 7 8 9 10 7 8 9 10 11 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 107 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0700000000000000000000000000000000000000000300000000000000000010000001800000000000E008018003200800000008002204200000200002000000888000000880820228011108020002080000888070080C00F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1,1-dimethylpropylbenzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutan-2-ylbenzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutan-2-ylbenzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutan-2-ylbenzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 tert-amylbenzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QHTJSSMHBLGUHV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 148.125201 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H16 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 148.24474 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(C)(C)C1=CC=CC=C1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(C)(C)C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 148.125201 11 0 0 0 0 0 0 0 1 1