1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate

C55H56F36O8 — CID 123571644

IUPAC1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F)C(F)(F)F.CCC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCC(C)(C)C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F.CCC(C)C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F
InChIInChI=1S/C17H25F3O2.C13H9F13O2.C13H12F10O2.C12H10F10O2/c1-3-15(2,17(18,19)20)14(21)22-10-16-7-11-4-12(8-16)6-13(5-11)9-16;1-3-6(2,13(24,25)26)5(27)28-4-7(14)10(18,19)9(17,8(4,15)16)12(22,23)11(7,20)21;1-4-7(2,3)6(24)25-5-8(14)11(18,19)10(17,9(5,15)16)13(22,23)12(8,20)21;1-3-4(2)5(23)24-6-7(13)10(17,18)9(16,8(6,14)15)12(21,22)11(7,19)20/h11-13H,3-10H2,1-2H3;4H,3H2,1-2H3;5H,4H2,1-3H3;4,6H,3H2,1-2H3
InChIKeyXGSFMJOOINQUNT-UHFFFAOYSA-N
MW1528.97 g/mol
LogP17.84
Rot. Bonds13

About 1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate

1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 123571644) has the molecular formula C55H56F36O8 and a molecular weight of 1528.97 g/mol. Its IUPAC name is 1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID123571644
Molecular FormulaC55H56F36O8
Molecular Weight1528.97 g/mol
Exact Mass1528.34
IUPAC Name1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F)C(F)(F)F.CCC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCC(C)(C)C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F.CCC(C)C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F
InChIInChI=1S/C17H25F3O2.C13H9F13O2.C13H12F10O2.C12H10F10O2/c1-3-15(2,17(18,19)20)14(21)22-10-16-7-11-4-12(8-16)6-13(5-11)9-16;1-3-6(2,13(24,25)26)5(27)28-4-7(14)10(18,19)9(17,8(4,15)16)12(22,23)11(7,20)21;1-4-7(2,3)6(24)25-5-8(14)11(18,19)10(17,9(5,15)16)13(22,23)12(8,20)21;1-3-4(2)5(23)24-6-7(13)10(17,18)9(16,8(6,14)15)12(21,22)11(7,19)20/h11-13H,3-10H2,1-2H3;4H,3H2,1-2H3;5H,4H2,1-3H3;4,6H,3H2,1-2H3
InChIKeyXGSFMJOOINQUNT-UHFFFAOYSA-N
XLogP17.84
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001528.97
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Related Compounds

(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate
CID 159074973
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 59229073
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-adamantylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 162094763
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 160929816
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 59805445
1-adamantylmethyl 2-chloro-2-methylpropanoate
CID 169075793

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 123571644) is 1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F)C(F)(F)F.CCC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCC(C)(C)C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F.CCC(C)C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F.
What is the InChIKey of 1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is XGSFMJOOINQUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O2.C13H9F13O2.C13H12F10O2.C12H10F10O2/c1-3-15(2,17(18,19)20)14(21)22-10-16-7-11-4-12(8-16)6-13(5-11)9-16;1-3-6(2,13(24,25)26)5(27)28-4-7(14)10(18,19)9(17,8(4,15)16)12(22,23)11(7,20)21;1-4-7(2,3)6(24)25-5-8(14)11(18,19)10(17,9(5,15)16)13(22,23)12(8,20)21;1-3-4(2)5(23)24-6-7(13)10(17,18)9(16,8(6,14)15)12(21,22)11(7,19)20/h11-13H,3-10H2,1-2H3;4H,3H2,1-2H3;5H,4H2,1-3H3;4,6H,3H2,1-2H3.
What are the key properties of 1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate?
1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 1528.97 g/mol, XLogP of 17.84, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 123571644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).