1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

C137H219F21O31 — CID 157126175

IUPAC1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(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)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.CCC(C)(C(=O)OCOC1C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCOC(C)OC(=O)C(C)(CC)C(F)(F)F.CCOCOC(=O)C1CC2CCC1C2.O=C(OCOC1C2CC3CC(C2)CC1C3)C1CC2CCC1C2
InChIInChI=1S/C19H28O3.C18H27F3O3.C17H25F3O3.C14H23F3O3.C13H21F3O3.C11H17F3O3.C11H18O3.C10H15F3O3.C10H17F3O3.2C7H14O2/c20-19(17-9-11-1-2-14(17)4-11)22-10-21-18-15-5-12-3-13(7-15)8-16(18)6-12;1-4-17(3,18(19,20)21)16(22)24-10(2)23-15-13-6-11-5-12(8-13)9-14(15)7-11;1-3-16(2,17(18,19)20)15(21)23-9-22-14-12-5-10-4-11(7-12)8-13(14)6-10;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;2*1-5-7(2,3)6(8)9-4/h11-18H,1-10H2;10-15H,4-9H2,1-3H3;10-14H,3-9H2,1-2H3;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;2*5H2,1-4H3
InChIKeyAINKTRNUCYPHIX-UHFFFAOYSA-N
MW2761.19 g/mol
LogP34.51
Rot. Bonds42

About 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);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;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 157126175) has the molecular formula C137H219F21O31 and a molecular weight of 2761.19 g/mol. Its IUPAC name is 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID157126175
Molecular FormulaC137H219F21O31
Molecular Weight2761.19 g/mol
Exact Mass2759.52
IUPAC Name1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(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)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.CCC(C)(C(=O)OCOC1C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCOC(C)OC(=O)C(C)(CC)C(F)(F)F.CCOCOC(=O)C1CC2CCC1C2.O=C(OCOC1C2CC3CC(C2)CC1C3)C1CC2CCC1C2
InChIInChI=1S/C19H28O3.C18H27F3O3.C17H25F3O3.C14H23F3O3.C13H21F3O3.C11H17F3O3.C11H18O3.C10H15F3O3.C10H17F3O3.2C7H14O2/c20-19(17-9-11-1-2-14(17)4-11)22-10-21-18-15-5-12-3-13(7-15)8-16(18)6-12;1-4-17(3,18(19,20)21)16(22)24-10(2)23-15-13-6-11-5-12(8-13)9-14(15)7-11;1-3-16(2,17(18,19)20)15(21)23-9-22-14-12-5-10-4-11(7-12)8-13(14)6-10;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;2*1-5-7(2,3)6(8)9-4/h11-18H,1-10H2;10-15H,4-9H2,1-3H3;10-14H,3-9H2,1-2H3;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;2*5H2,1-4H3
InChIKeyAINKTRNUCYPHIX-UHFFFAOYSA-N
XLogP34.51
TPSA372.37 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002761.19
LogP ≤ 534.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

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'}

Analyze 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);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;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (CID 157126175) is 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);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;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);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;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);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)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.CCC(C)(C(=O)OCOC1C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCOC(C)OC(=O)C(C)(CC)C(F)(F)F.CCOCOC(=O)C1CC2CCC1C2.O=C(OCOC1C2CC3CC(C2)CC1C3)C1CC2CCC1C2.
What is the InChIKey of 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is AINKTRNUCYPHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3.C18H27F3O3.C17H25F3O3.C14H23F3O3.C13H21F3O3.C11H17F3O3.C11H18O3.C10H15F3O3.C10H17F3O3.2C7H14O2/c20-19(17-9-11-1-2-14(17)4-11)22-10-21-18-15-5-12-3-13(7-15)8-16(18)6-12;1-4-17(3,18(19,20)21)16(22)24-10(2)23-15-13-6-11-5-12(8-13)9-14(15)7-11;1-3-16(2,17(18,19)20)15(21)23-9-22-14-12-5-10-4-11(7-12)8-13(14)6-10;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;2*1-5-7(2,3)6(8)9-4/h11-18H,1-10H2;10-15H,4-9H2,1-3H3;10-14H,3-9H2,1-2H3;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;2*5H2,1-4H3.
What are the key properties of 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);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;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 2761.19 g/mol, XLogP of 34.51, 42 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyloxy)ethyl 2-methyl-2-(trifluoromethyl)butanoate;2-adamantyloxymethyl bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 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;bis(methyl 2,2-dimethylbutanoate);oxan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 157126175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).