ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

C116H224O28 — CID 157145485

About ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (PubChem CID 157145485) has the molecular formula C116H224O28 and a molecular weight of 2067.04 g/mol. Its IUPAC name is ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
• PubChem CID: 157145485
• Molecular Formula: C116H224O28
• Molecular Weight: 2067.04 g/mol
• Exact Mass: 2065.61
• IUPAC Name: ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCC2CC1OC2=O.CCC(C)(C)C(=O)OCOC.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1CCC2CC1OC2=O.CCOCOC(=O)C(C)(C)CC
• InChI: InChI=1S/C16H26O3.C15H24O3.C14H20O4.C13H18O4.C13H20O4.C12H18O4.C9H18O3.C8H16O3.16CH4/c1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;1-4-13(2,3)12(15)17-9-6-5-8-7-10(9)16-11(8)14;1-3-7(2)11(13)15-9-5-4-8-6-10(9)16-12(8)14;1-5-9(3,4)8(10)12-7-11-6-2;1-5-8(2,3)7(9)11-6-10-4;;;;;;;;;;;;;;;;/h11-12,18H,4-10H2,1-3H3;10-12,17H,3-9H2,1-2H3;7-11H,4-6H2,1-3H3;6-11H,3-5H2,1-2H3;8-10H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3;5-7H2,1-4H3;5-6H2,1-4H3;16*1H4
• InChIKey: AKQOOEIEEGTISX-UHFFFAOYSA-N
• XLogP: 26.59
• TPSA: 374.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.04
LogP ≤ 5	26.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The IUPAC name of ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (CID 157145485) is ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

What is the SMILES notation for ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The canonical SMILES for ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCC2CC1OC2=O.CCC(C)(C)C(=O)OCOC.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1CCC2CC1OC2=O.CCOCOC(=O)C(C)(C)CC.

What is the InChIKey of ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The InChIKey is AKQOOEIEEGTISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3.C15H24O3.C14H20O4.C13H18O4.C13H20O4.C12H18O4.C9H18O3.C8H16O3.16CH4/c1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;1-4-13(2,3)12(15)17-9-6-5-8-7-10(9)16-11(8)14;1-3-7(2)11(13)15-9-5-4-8-6-10(9)16-12(8)14;1-5-9(3,4)8(10)12-7-11-6-2;1-5-8(2,3)7(9)11-6-10-4;;;;;;;;;;;;;;;;/h11-12,18H,4-10H2,1-3H3;10-12,17H,3-9H2,1-2H3;7-11H,4-6H2,1-3H3;6-11H,3-5H2,1-2H3;8-10H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3;5-7H2,1-4H3;5-6H2,1-4H3;16*1H4.

What are the key properties of ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate has a molecular weight of 2067.04 g/mol, XLogP of 26.59, 27 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 157145485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).