1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

C94H149F21O23 — CID 157050287

About 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 157050287) has the molecular formula C94H149F21O23 and a molecular weight of 2046.16 g/mol. Its IUPAC name is 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
• PubChem CID: 157050287
• Molecular Formula: C94H149F21O23
• Molecular Weight: 2046.16 g/mol
• Exact Mass: 2045.02
• IUPAC Name: 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
• SMILES: CCC(C)(C(=O)OC(C)OC1C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C(=O)OC(C)OC1CCCCC1)C(F)(F)F.CCC(C)(C(=O)OC)C(F)(F)F.CCC(C)(C(=O)OC1(OC)CCCCC1)C(F)(F)F.CCC(C)(C(=O)OC1CCCCO1)C(F)(F)F.CCC(C)(C(=O)OC1CCCO1)C(F)(F)F.CCOC(C)OC(=O)C(C)(CC)C(F)(F)F.CCOCOC(=O)C1CC2CCC1C2
• InChI: InChI=1S/C18H27F3O3.C14H23F3O3.C13H21F3O3.C11H17F3O3.C11H18O3.C10H15F3O3.C10H17F3O3.C7H11F3O2/c1-4-17(3,18(19,20)21)16(22)24-10(2)23-15-13-6-11-5-12(8-13)9-14(15)7-11;1-4-13(3,14(15,16)17)12(18)20-10(2)19-11-8-6-5-7-9-11;1-4-11(2,13(14,15)16)10(17)19-12(18-3)8-6-5-7-9-12;1-3-10(2,11(12,13)14)9(15)17-8-6-4-5-7-16-8;1-2-13-7-14-11(12)10-6-8-3-4-9(10)5-8;1-3-9(2,10(11,12)13)8(14)16-7-5-4-6-15-7;1-5-9(4,10(11,12)13)8(14)16-7(3)15-6-2;1-4-6(2,5(11)12-3)7(8,9)10/h10-15H,4-9H2,1-3H3;10-11H,4-9H2,1-3H3;4-9H2,1-3H3;8H,3-7H2,1-2H3;8-10H,2-7H2,1H3;7H,3-6H2,1-2H3;7H,5-6H2,1-4H3;4H2,1-3H3
• InChIKey: AACRXHMZJODOKS-UHFFFAOYSA-N
• XLogP: 25.38
• TPSA: 275.01 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.16
LogP ≤ 5	25.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?

The IUPAC name of 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (CID 157050287) is 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.

What is the SMILES notation for 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?

The canonical SMILES for 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C)OC1C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C(=O)OC(C)OC1CCCCC1)C(F)(F)F.CCC(C)(C(=O)OC)C(F)(F)F.CCC(C)(C(=O)OC1(OC)CCCCC1)C(F)(F)F.CCC(C)(C(=O)OC1CCCCO1)C(F)(F)F.CCC(C)(C(=O)OC1CCCO1)C(F)(F)F.CCOC(C)OC(=O)C(C)(CC)C(F)(F)F.CCOCOC(=O)C1CC2CCC1C2.

What is the InChIKey of 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?

The InChIKey is AACRXHMZJODOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O3.C14H23F3O3.C13H21F3O3.C11H17F3O3.C11H18O3.C10H15F3O3.C10H17F3O3.C7H11F3O2/c1-4-17(3,18(19,20)21)16(22)24-10(2)23-15-13-6-11-5-12(8-13)9-14(15)7-11;1-4-13(3,14(15,16)17)12(18)20-10(2)19-11-8-6-5-7-9-11;1-4-11(2,13(14,15)16)10(17)19-12(18-3)8-6-5-7-9-12;1-3-10(2,11(12,13)14)9(15)17-8-6-4-5-7-16-8;1-2-13-7-14-11(12)10-6-8-3-4-9(10)5-8;1-3-9(2,10(11,12)13)8(14)16-7-5-4-6-15-7;1-5-9(4,10(11,12)13)8(14)16-7(3)15-6-2;1-4-6(2,5(11)12-3)7(8,9)10/h10-15H,4-9H2,1-3H3;10-11H,4-9H2,1-3H3;4-9H2,1-3H3;8H,3-7H2,1-2H3;8-10H,2-7H2,1H3;7H,3-6H2,1-2H3;7H,5-6H2,1-4H3;4H2,1-3H3.

What are the key properties of 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?

1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 2046.16 g/mol, XLogP of 25.38, 31 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methyl-2-(trifluoromethyl)butanoate;1-ethoxyethyl 2-methyl-2-(trifluoromethyl)butanoate;ethoxymethyl bicyclo[2.2.1]heptane-2-carboxylate;(1-methoxycyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate;methyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 157050287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).