tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C23H38F6O3 — CID 91081182

IUPACtert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F6O.C10H20O2/c1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;1-7-10(5,6)8(11)12-9(2,3)4/h6-10,20H,3-5H2,1-2H3;7H2,1-6H3
InChIKeyWDYVHTUEOATQJX-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.92
Rot. Bonds4

About tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 91081182) has the molecular formula C23H38F6O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Nametert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID91081182
Molecular FormulaC23H38F6O3
Molecular Weight476.54 g/mol
Exact Mass476.27
IUPAC Nametert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F6O.C10H20O2/c1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;1-7-10(5,6)8(11)12-9(2,3)4/h6-10,20H,3-5H2,1-2H3;7H2,1-6H3
InChIKeyWDYVHTUEOATQJX-UHFFFAOYSA-N
XLogP6.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl [2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane
CID 159451098
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 91393952
bis(2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 157372663
tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23520742
1,1,1,3,3,3-hexafluoro-2-[(6-iodo-5-methyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
CID 149222725
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate
CID 123908003
tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate
CID 163615215
tert-butyl [2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate;tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 161403149
2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(1-ethylcyclohexyl)oxy-2,3-dimethyl-4-oxobutanoic acid
CID 90861152
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyphosphane
CID 22887496
3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-methylpropan-2-ol
CID 58445668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 91081182) is tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is WDYVHTUEOATQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O.C10H20O2/c1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;1-7-10(5,6)8(11)12-9(2,3)4/h6-10,20H,3-5H2,1-2H3;7H2,1-6H3.
What are the key properties of tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 476.54 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 91081182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).