10044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 5 6 7 8 15 16 17 12 13 14 9 10 11 21 22 23 18 19 20 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 2.866 3.732 2 2.366 3.366 4.5981 3.732 3.732 2.8291 3.676 3.903 2.903 2.056 1.8291 1.69 1.4631 2.31 4.352 3.732 3.112 4.2881 5.135 4.9081 -0.317 0.183 -0.817 0.549 -1.183 -0.317 1.183 -0.437 -1.493 -1.72 -0.873 0.859 1.086 0.239 -0.2801 -1.127 -1.3539 1.183 1.803 1.183 -0.8539 -0.627 0.2199 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 45.5 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0600000000000000000000000000000000000000000000000000000000000000000001800000000000F008000000200000000000000000000000000000000000000000000000000000000000000000000000000000000000980000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2,3-trimethylbutane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2,3-trimethylbutane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2,3-trimethylbutane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2,3-trimethylbutane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2,3-trimethylbutane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZISSAWUMDACLOM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 100.125201 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H16 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 100.20194 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(C)(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(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 2011.09.13 100.125201 7 0 0 0 0 0 0 0 1 1