6404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 3 18 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 4.5981 2.866 3.732 2 2.366 3.366 4.1306 3.3335 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 5.135 0 0 0.5 -0.5 0.866 -0.866 0.9749 0.9749 0.0369 -0.81 -1.0369 1.176 1.403 0.556 -1.176 -1.403 -0.556 0.31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 33.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000800000E00A080020200000002000000000000000000000000000000000000000010000000000040000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethyl-1-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KPSSIOMAKSHJJG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 88.088815002 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H12O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 88.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 88.088815002 6 0 0 0 0 0 0 0 1 -1