[2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate

C114H178F6O26 — CID 162200849

About [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate

[2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate (PubChem CID 162200849) has the molecular formula C114H178F6O26 and a molecular weight of 2078.64 g/mol. Its IUPAC name is [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate
• PubChem CID: 162200849
• Molecular Formula: C114H178F6O26
• Molecular Weight: 2078.64 g/mol
• Exact Mass: 2077.25
• IUPAC Name: [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCC(=O)OCC1(C)C2CC3CC(C2)CC1C3.CC(C)(C)C(=O)OCC1(C)C2CC3CC(C2)CC1C3.CC(C)(C)C(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C.CCOC(=O)C(OCC(F)(F)C(C)(C)C)(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.COC(C)OC(=O)C12CC3CC(C1)C(COC(=O)C(C)(C)C)C(C3)C2.COC(C)OC(=O)C12CC3CC(CC(COC(=O)C(C)(C)C)(C3)C1)C2
• InChI: InChI=1S/C22H31F5O6.2C20H32O5.C19H30O4.C17H28O2.C16H25FO4/c1-5-31-16(29)21(22(25,26)27,32-12-20(23,24)17(2,3)4)33-15(28)18-7-13-6-14(8-18)10-19(30,9-13)11-18;1-13(23-5)25-17(22)20-9-14-6-15(10-20)8-19(7-14,11-20)12-24-16(21)18(2,3)4;1-12(23-5)25-18(22)20-8-13-6-14(9-20)16(15(7-13)10-20)11-24-17(21)19(2,3)4;1-18(2,3)17(21)22-10-16(20)23-11-19(4)14-6-12-5-13(8-14)9-15(19)7-12;1-16(2,3)15(18)19-10-17(4)13-6-11-5-12(8-13)9-14(17)7-11;1-13(2,3)10(17)9-20-12(19)16-8-7-15(6,11(18)21-16)14(16,4)5/h13-14,30H,5-12H2,1-4H3;13-15H,6-12H2,1-5H3;12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3;10H,7-9H2,1-6H3
• InChIKey: ZROGSWWERITZEN-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 337.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.64
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate?

The IUPAC name of [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate (CID 162200849) is [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate?

The canonical SMILES for [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(=O)OCC1(C)C2CC3CC(C2)CC1C3.CC(C)(C)C(=O)OCC1(C)C2CC3CC(C2)CC1C3.CC(C)(C)C(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C.CCOC(=O)C(OCC(F)(F)C(C)(C)C)(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.COC(C)OC(=O)C12CC3CC(C1)C(COC(=O)C(C)(C)C)C(C3)C2.COC(C)OC(=O)C12CC3CC(CC(COC(=O)C(C)(C)C)(C3)C1)C2.

What is the InChIKey of [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate?

The InChIKey is ZROGSWWERITZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5O6.2C20H32O5.C19H30O4.C17H28O2.C16H25FO4/c1-5-31-16(29)21(22(25,26)27,32-12-20(23,24)17(2,3)4)33-15(28)18-7-13-6-14(8-18)10-19(30,9-13)11-18;1-13(23-5)25-17(22)20-9-14-6-15(10-20)8-19(7-14,11-20)12-24-16(21)18(2,3)4;1-12(23-5)25-18(22)20-8-13-6-14(9-20)16(15(7-13)10-20)11-24-17(21)19(2,3)4;1-18(2,3)17(21)22-10-16(20)23-11-19(4)14-6-12-5-13(8-14)9-15(19)7-12;1-16(2,3)15(18)19-10-17(4)13-6-11-5-12(8-13)9-14(17)7-11;1-13(2,3)10(17)9-20-12(19)16-8-7-15(6,11(18)21-16)14(16,4)5/h13-14,30H,5-12H2,1-4H3;13-15H,6-12H2,1-5H3;12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3;10H,7-9H2,1-6H3.

What are the key properties of [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate?

[2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate has a molecular weight of 2078.64 g/mol, XLogP of 22.29, 26 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,2-difluoro-3,3-dimethylbutoxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(2-methyl-2-adamantyl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162200849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).