6386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 15 3 4 5 6 7 8 9 10 11 12 13 14 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 3.732 2.866 2 2.366 3.366 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 4.269 0.5 0 -0.5 0.866 -0.866 0.0369 -0.81 -1.0369 1.176 1.403 0.556 -1.176 -1.403 -0.556 0.19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 25.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000800000C448080000200000002000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylpropan-2-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-2-propanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylpropan-2-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylpropan-2-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylpropan-2-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DKGAVHZHDRPRBM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 74.073165 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H10O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 74.1216 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 20.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 74.073165 5 0 0 0 0 0 0 0 1 1