6405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 18 3 4 5 6 7 8 9 13 14 10 11 12 15 16 17 1 1 1 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 16 17 18 4.5981 3.732 2.866 3.232 4.232 2 2.4675 3.2646 3.769 3.6951 4.542 4.769 2.922 2.6951 2.31 1.4631 1.69 5.135 0.5 0 -0.5 0.866 -0.866 0 -0.9749 -0.9749 1.176 -1.176 -1.403 -0.556 1.403 0.556 0.5369 0.31 -0.5369 0.19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 39.2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000800000C448080000200000002000000000000000000000000000000000000000000000000000040000000000000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutan-2-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-2-butanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutan-2-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutan-2-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutan-2-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MSXVEPNJUHWQHW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 88.088815 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H12O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 88.14818 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(C)(C)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(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 88.088815 6 0 0 0 0 0 0 0 1 1