6589 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 4 7 5 6 8 9 10 11 12 13 14 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 2.866 3.732 2 2.866 4.5981 3.732 2.866 3.732 2.31 1.4631 1.69 2.246 2.866 3.486 4.2881 5.135 4.9081 4.352 3.732 3.112 -0.25 0.25 0.25 -1.25 -0.25 1.25 0.37 -0.37 0.7869 0.56 -0.2869 -1.25 -1.87 -1.25 -0.7869 -0.56 0.2869 1.25 1.87 1.25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0600000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000000000000000000000000000000000000880000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimethylbutane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimethylbutane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimethylbutane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimethylbutane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimethylbutane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimethylbutane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZFFMLCVRJBZUDZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.109550447 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.109550447 6 0 0 0 0 0 0 0 1 -1