6360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 2 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 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.866 3.732 2 2.866 2.866 4.042 4.269 3.422 2.31 1.4631 1.69 2.246 2.866 3.486 0.25 0.75 0.75 -0.75 0.87 0.2131 1.06 1.2869 1.2869 1.06 0.2131 -0.75 -1.37 -0.75 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 4.8 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0600000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 isobutane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylpropane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylpropane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylpropane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 isobutane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NNPPMTNAJDCUHE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 58.07825 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H10 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 58.1222 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C 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 58.07825 4 0 0 0 0 0 0 0 1 1