356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 6 6 6 6 6 6 6 1 1 1 1 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 7 7 7 8 8 8 2 3 9 10 4 11 12 5 15 16 6 13 14 7 17 18 8 19 20 21 22 23 24 25 26 1 1 1 1 1 1 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 21 22 23 24 25 26 4.5981 5.4641 3.732 6.3301 2.866 7.1962 2 8.0622 4.1996 4.9966 5.8626 5.0656 5.9316 6.7287 4.1306 3.3335 2.4675 3.2646 7.5947 6.7976 2.31 1.4631 1.69 7.7522 8.5991 8.3722 -0.25 0.25 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 -0.7249 -0.7249 0.7249 0.7249 0.7869 0.56 -0.2869 -0.7869 -0.56 0.2869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 25 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000000000000000000000000000000000000000000000020000000000000000000000010080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 octane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 octane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 octane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 octane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 n-octane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 TVMXDCGIABBOFY-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 2011.09.13 114.140851 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H18 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 114.22852 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCC 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 2011.09.13 114.140851 8 0 0 0 0 0 0 0 1 1