8003 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 6 7 4 10 11 5 8 9 12 13 14 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 3.732 4.5981 2.866 5.4641 2 3.3335 4.1306 3.2646 2.4675 4.9966 4.1996 5.1541 6.001 5.7741 1.69 1.4631 2.31 -0.25 0.25 0.25 -0.25 -0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7869 -0.56 0.2869 0.2869 -0.56 -0.7869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 7.5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C06000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000000000000000000000000000000000000000000000020000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 pentane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 pentane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 pentane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 pentane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 n-pentane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OFBQJSOFQDEBGM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.4 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 CCCCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC 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