11594 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 6 7 11 4 12 13 5 14 15 8 16 17 18 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 3.732 2.866 4.5981 5.4641 6.3301 2 2.866 7.1962 4.1306 3.3335 2.866 4.1996 4.9966 5.8626 5.0656 5.9316 6.7287 2.31 1.4631 1.69 2.246 2.866 3.486 7.5062 7.7331 6.8862 0.75 0.25 0.25 0.75 0.25 0.75 -0.75 0.75 1.225 1.225 0.87 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 1.2869 1.06 0.2131 -0.75 -1.37 -0.75 0.2131 1.06 1.2869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 37.3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0700000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000020000000000000000000000010080400C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylheptane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylheptane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylheptane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylheptane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylheptane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JVSWJIKNEAIKJW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.3 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 CCCCCC(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC(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 2011.09.13 114.140851 8 0 0 0 0 0 0 0 1 1