10907 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 4 5 6 3 9 10 7 8 11 12 13 14 15 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 2.866 3.732 4.5981 2 2.366 3.366 5.4641 4.5981 4.1306 3.3335 4.5981 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 5.7741 6.001 5.1541 3.9781 4.5981 5.2181 0.067 0.567 0.067 -0.433 0.933 -0.799 0.567 -0.933 1.0419 1.0419 0.687 0.1039 -0.743 -0.9699 1.243 1.47 0.623 -1.109 -1.336 -0.489 0.0301 0.877 1.1039 -0.933 -1.553 -0.933 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 54.9 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 00000371E0700000000000000000000000000000000000000000000000000000000000000000001800000000000F008000000200000000000000000000000000000000000000000000000000020000000000000000000000000000000D00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2,4-trimethylpentane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2,4-trimethylpentane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2,4-trimethylpentane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2,4-trimethylpentane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2,4-trimethylpentane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NHTMVDHEPJAVLT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.8 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 CC(C)CC(C)(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)CC(C)(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