8723 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 2 3 3 3 4 4 5 5 5 6 6 6 4 18 3 4 5 7 6 8 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 7 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 5.4641 3.732 2.866 4.5981 3.732 2 4.269 3.2646 2.4675 4.9966 4.1996 3.112 3.732 4.352 1.69 1.4631 2.31 6.001 0.25 0.25 0.75 0.75 -0.75 0.25 -0.06 1.225 1.225 1.225 1.225 -0.75 -1.37 -0.75 0.7869 -0.06 -0.2869 0.56 3 2 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 27.1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000800000D00A080020200000002000000000000000000000000000000000000000010000000000040000400000000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutan-1-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methyl-1-butanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutan-1-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutan-1-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutan-1-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QPRQEDXDYOZYLA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.2 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)CO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(C)CO 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 1 0 1 0 0 0 0 1 1