1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate

C101H171F9O24 — CID 162142008

IUPAC1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate
SMILESCCC(C)(C(=O)OCOC1C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C(=O)OCOC1CCCCC1)C(F)(F)F.CCC(C)C(=O)OC(C)OC1C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC(C)OC1CCCCC1.CCC(C)C(=O)OC1CCCCO1.CCC(C)C(=O)OC1CCCO1.CCOC1(OC(=O)C(C)CC)CCCCC1.CCOCOC(=O)C(C)(CC)C(F)(F)F
InChIInChI=1S/C17H25F3O3.C17H28O3.C13H21F3O3.2C13H24O3.C10H18O3.C9H15F3O3.C9H16O3/c1-3-16(2,17(18,19)20)15(21)23-9-22-14-12-5-10-4-11(7-12)8-13(14)6-10;1-4-10(2)17(18)20-11(3)19-16-14-6-12-5-13(8-14)9-15(16)7-12;1-3-12(2,13(14,15)16)11(17)19-9-18-10-7-5-4-6-8-10;1-4-10(2)13(14)16-11(3)15-12-8-6-5-7-9-12;1-4-11(3)12(14)16-13(15-5-2)9-7-6-8-10-13;1-3-8(2)10(11)13-9-6-4-5-7-12-9;1-4-8(3,9(10,11)12)7(13)15-6-14-5-2;1-3-7(2)9(10)12-8-5-4-6-11-8/h10-14H,3-9H2,1-2H3;10-16H,4-9H2,1-3H3;10H,3-9H2,1-2H3;10-12H,4-9H2,1-3H3;11H,4-10H2,1-3H3;8-9H,3-7H2,1-2H3;4-6H2,1-3H3;7-8H,3-6H2,1-2H3
InChIKeyZKAWXLFMEYTVFF-UHFFFAOYSA-N
MW1940.44 g/mol
LogP24.75
Rot. Bonds36

About 1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate

1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate (PubChem CID 162142008) has the molecular formula C101H171F9O24 and a molecular weight of 1940.44 g/mol. Its IUPAC name is 1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate
PubChem CID162142008
Molecular FormulaC101H171F9O24
Molecular Weight1940.44 g/mol
Exact Mass1939.20
IUPAC Name1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate
SMILESCCC(C)(C(=O)OCOC1C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C(=O)OCOC1CCCCC1)C(F)(F)F.CCC(C)C(=O)OC(C)OC1C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC(C)OC1CCCCC1.CCC(C)C(=O)OC1CCCCO1.CCC(C)C(=O)OC1CCCO1.CCOC1(OC(=O)C(C)CC)CCCCC1.CCOCOC(=O)C(C)(CC)C(F)(F)F
InChIInChI=1S/C17H25F3O3.C17H28O3.C13H21F3O3.2C13H24O3.C10H18O3.C9H15F3O3.C9H16O3/c1-3-16(2,17(18,19)20)15(21)23-9-22-14-12-5-10-4-11(7-12)8-13(14)6-10;1-4-10(2)17(18)20-11(3)19-16-14-6-12-5-13(8-14)9-15(16)7-12;1-3-12(2,13(14,15)16)11(17)19-9-18-10-7-5-4-6-8-10;1-4-10(2)13(14)16-11(3)15-12-8-6-5-7-9-12;1-4-11(3)12(14)16-13(15-5-2)9-7-6-8-10-13;1-3-8(2)10(11)13-9-6-4-5-7-12-9;1-4-8(3,9(10,11)12)7(13)15-6-14-5-2;1-3-7(2)9(10)12-8-5-4-6-11-8/h10-14H,3-9H2,1-2H3;10-16H,4-9H2,1-3H3;10H,3-9H2,1-2H3;10-12H,4-9H2,1-3H3;11H,4-10H2,1-3H3;8-9H,3-7H2,1-2H3;4-6H2,1-3H3;7-8H,3-6H2,1-2H3
InChIKeyZKAWXLFMEYTVFF-UHFFFAOYSA-N
XLogP24.75
TPSA284.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001940.44
LogP ≤ 524.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?
The IUPAC name of 1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate (CID 162142008) is 1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate.
What is the SMILES notation for 1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?
The canonical SMILES for 1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate is CCC(C)(C(=O)OCOC1C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C(=O)OCOC1CCCCC1)C(F)(F)F.CCC(C)C(=O)OC(C)OC1C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC(C)OC1CCCCC1.CCC(C)C(=O)OC1CCCCO1.CCC(C)C(=O)OC1CCCO1.CCOC1(OC(=O)C(C)CC)CCCCC1.CCOCOC(=O)C(C)(CC)C(F)(F)F.
What is the InChIKey of 1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?
The InChIKey is ZKAWXLFMEYTVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O3.C17H28O3.C13H21F3O3.2C13H24O3.C10H18O3.C9H15F3O3.C9H16O3/c1-3-16(2,17(18,19)20)15(21)23-9-22-14-12-5-10-4-11(7-12)8-13(14)6-10;1-4-10(2)17(18)20-11(3)19-16-14-6-12-5-13(8-14)9-15(16)7-12;1-3-12(2,13(14,15)16)11(17)19-9-18-10-7-5-4-6-8-10;1-4-10(2)13(14)16-11(3)15-12-8-6-5-7-9-12;1-4-11(3)12(14)16-13(15-5-2)9-7-6-8-10-13;1-3-8(2)10(11)13-9-6-4-5-7-12-9;1-4-8(3,9(10,11)12)7(13)15-6-14-5-2;1-3-7(2)9(10)12-8-5-4-6-11-8/h10-14H,3-9H2,1-2H3;10-16H,4-9H2,1-3H3;10H,3-9H2,1-2H3;10-12H,4-9H2,1-3H3;11H,4-10H2,1-3H3;8-9H,3-7H2,1-2H3;4-6H2,1-3H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?
1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate has a molecular weight of 1940.44 g/mol, XLogP of 24.75, 36 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyloxy)ethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;1-cyclohexyloxyethyl 2-methylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;ethoxymethyl 2-methyl-2-(trifluoromethyl)butanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate is sourced from PubChem (CID 162142008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).