54208495 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 16 11 4 6 8 11 5 9 17 7 10 18 12 13 19 14 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 8 11 3 1 4 3 5 9 17 3 1 5 4 7 10 18 3 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 2.866 3.732 4.5981 5.4641 6.3301 4.0981 7.1962 5.0981 5.4641 6.3301 3.732 3.0981 4.5981 8.0622 7.1962 2 6.001 6.8671 4.7181 6.6592 4.5611 5.4081 5.635 6.0841 5.4641 4.8441 5.7101 6.3301 6.9501 3.0981 2.4781 3.0981 5.135 4.9081 4.0611 7.7522 8.5991 8.3722 7.8162 7.1962 6.5762 1.69 1.4631 2.31 -0.116 -1.616 -0.116 0.384 -0.116 0.75 0.384 -0.9821 1.384 -1.116 -0.616 0.75 1.616 -0.116 1.384 -0.616 0.694 -0.426 0.75 0.694 -1.292 -1.519 -0.6721 1.384 2.004 1.384 -1.116 -1.736 -1.116 1.37 0.75 0.13 1.306 2.153 1.926 -0.653 -0.426 0.4209 1.384 2.004 1.384 -0.0791 -0.926 -1.153 3 3 3 3 4 5 8 9 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000F0080800202080000040008000090080000000000000000000100000000001200000000000004000000000188C8500F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-isopropyl-2,3,4,5-tetramethyl-hexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4,5-tetramethyl-2-propan-2-ylhexanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2,3,4,5-tetramethyl-2-propan-2-ylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2,3,4,5-tetramethyl-2-propan-2-ylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2,3,4,5-tetramethyl-2-propan-2-yl-hexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isopropyl-2,3,4,5-tetramethyl-hexanoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H28O2/c1-9(2)11(5)12(6)14(7,10(3)4)13(15)16-8/h9-12H,1-8H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AGUMQYYLRQAMTR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.208930132 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H28O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.37 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C)C(C)C(C)(C(C)C)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C)C(C)C(C)(C(C)C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.208930132 16 3 0 3 0 0 0 0 1 -1