7406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 2 3 4 10 5 6 11 12 13 14 15 16 7 17 8 18 9 19 9 20 21 1 1 1 1 2 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 2.866 2.866 3.732 2 2 3.732 2 3.732 2.866 2.866 4.042 4.269 3.422 2.31 1.4631 1.69 1.4631 4.269 1.4631 4.269 2.866 1.25 0.25 1.75 1.75 -0.25 -0.25 -1.25 -1.25 -1.75 1.87 1.2131 2.06 2.2869 2.2869 2.06 1.2131 0.06 0.06 -1.56 -1.56 -2.37 8 8 8 8 8 8 2 2 5 6 7 8 5 6 7 8 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 68.1 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0700000000000000000000000000000000000000000300000000000000000010000001800000000000D008018003200800000008002204200000200002000000888000000880820228011108020002080000888070080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 cumene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 cumene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 cumene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 propan-2-ylbenzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 cumene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RWGFKTVRMDUZSP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 120.0939 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H12 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 120.19158 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C1=CC=CC=C1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(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 2011.09.13 120.0939 9 0 0 0 0 0 0 0 1 1