6556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 1 1 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 2 3 4 6 5 7 8 12 13 14 9 10 11 15 16 17 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 2.866 3.732 2 2.866 4.5981 2.866 4.1306 3.3335 2.246 2.866 3.486 2.31 1.4631 1.69 4.2881 5.135 4.9081 0.25 0.75 0.75 -0.75 0.25 0.87 1.225 1.225 -0.75 -1.37 -0.75 1.2869 1.06 0.2131 -0.2869 -0.06 0.7869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 14 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 00000371C0600000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000000000000000000000000000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylbutane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 isopentane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QWTDNUCVQCZILF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 72.0939 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H12 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 72.14878 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(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 72.0939 5 0 0 0 0 0 0 0 1 1