3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid

C9H14F2O4 — CID 164747254

IUPAC3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid
SMILESCC(OC(=O)C(C)(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C9H14F2O4/c1-5(9(10,11)6(12)13)15-7(14)8(2,3)4/h5H,1-4H3,(H,12,13)
InChIKeySHKHFDZFLVZWMP-UHFFFAOYSA-N
MW224.20 g/mol
LogP1.68
Rot. Bonds3

About 3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid

3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid (PubChem CID 164747254) has the molecular formula C9H14F2O4 and a molecular weight of 224.20 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid
PubChem CID164747254
Molecular FormulaC9H14F2O4
Molecular Weight224.20 g/mol
Exact Mass224.09
IUPAC Name3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid
SMILESCC(OC(=O)C(C)(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C9H14F2O4/c1-5(9(10,11)6(12)13)15-7(14)8(2,3)4/h5H,1-4H3,(H,12,13)
InChIKeySHKHFDZFLVZWMP-UHFFFAOYSA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 59371128
2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid
CID 164954990
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
CID 158576596
[(2R)-3,3-dimethylbutan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 163136848
[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-dimethylpropanoate
CID 89221674
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
1-oxopropan-2-yl 2,2-dimethylpropanoate
CID 87537011
[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 18639920

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid?
The IUPAC name of 3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid (CID 164747254) is 3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid is CC(OC(=O)C(C)(C)C)C(F)(F)C(=O)O.
What is the InChIKey of 3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid?
The InChIKey is SHKHFDZFLVZWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O4/c1-5(9(10,11)6(12)13)15-7(14)8(2,3)4/h5H,1-4H3,(H,12,13).
What are the key properties of 3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid?
3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid has a molecular weight of 224.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid is sourced from PubChem (CID 164747254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).