8058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 1 1 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 6 6 6 2 3 7 8 4 9 10 5 13 14 6 11 12 15 16 17 18 19 20 1 1 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 19 20 3.732 4.5981 2.866 5.4641 2 6.3301 3.3335 4.1306 4.9966 4.1996 5.0656 5.8626 3.2646 2.4675 1.69 1.4631 2.31 6.6401 6.8671 6.0201 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 0.2869 -0.56 -0.7869 -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 12 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C06000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000000000000000000000000000000000000000000000020000000000000000000000010000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 hexane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 hexane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 hexane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 hexane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 n-hexane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VLKZOEOYAKHREP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 86.10955 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H14 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 86.17536 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC 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 86.10955 6 0 0 0 0 0 0 0 1 1