2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C9H16F2O4 — CID 122498778

IUPAC2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCCC(F)(F)COC(=O)C(C)(CO)CO
InChIInChI=1S/C9H16F2O4/c1-3-9(10,11)6-15-7(14)8(2,4-12)5-13/h12-13H,3-6H2,1-2H3
InChIKeyLSYURSRCRHHTIN-UHFFFAOYSA-N
MW226.22 g/mol
LogP0.57
Rot. Bonds6

About 2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 122498778) has the molecular formula C9H16F2O4 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID122498778
Molecular FormulaC9H16F2O4
Molecular Weight226.22 g/mol
Exact Mass226.10
IUPAC Name2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCCC(F)(F)COC(=O)C(C)(CO)CO
InChIInChI=1S/C9H16F2O4/c1-3-9(10,11)6-15-7(14)8(2,4-12)5-13/h12-13H,3-6H2,1-2H3
InChIKeyLSYURSRCRHHTIN-UHFFFAOYSA-N
XLogP0.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[3-[3-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 88981172
2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate
CID 122498779
2,2-difluorobutyl acetate
CID 58275605
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
fluoromethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate
CID 130438606
bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate
CID 91127722
[3-[3-[2-[2-[3-[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 71310496
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
[3-[3-[3-[3-ethoxy-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[3-[2-[2-(ethoxymethyl)-3-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]-2-[2-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]ethoxymethyl]propoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylbutanoate
CID 158892241
[3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 171600626
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The IUPAC name of 2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 122498778) is 2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.
What is the SMILES notation for 2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The canonical SMILES for 2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CCC(F)(F)COC(=O)C(C)(CO)CO.
What is the InChIKey of 2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The InChIKey is LSYURSRCRHHTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O4/c1-3-9(10,11)6-15-7(14)8(2,4-12)5-13/h12-13H,3-6H2,1-2H3.
What are the key properties of 2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 226.22 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 122498778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).