4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid

C11H14F4O4 — CID 59030191

IUPAC4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(=O)OCC1CCCCC1
InChIInChI=1S/C11H14F4O4/c12-10(13,8(16)17)11(14,15)9(18)19-6-7-4-2-1-3-5-7/h7H,1-6H2,(H,16,17)
InChIKeyHPRNCZMAWUQOOC-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.47
Rot. Bonds5

About 4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid

4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid (PubChem CID 59030191) has the molecular formula C11H14F4O4 and a molecular weight of 286.22 g/mol. Its IUPAC name is 4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
PubChem CID59030191
Molecular FormulaC11H14F4O4
Molecular Weight286.22 g/mol
Exact Mass286.08
IUPAC Name4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(=O)OCC1CCCCC1
InChIInChI=1S/C11H14F4O4/c12-10(13,8(16)17)11(14,15)9(18)19-6-7-4-2-1-3-5-7/h7H,1-6H2,(H,16,17)
InChIKeyHPRNCZMAWUQOOC-UHFFFAOYSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethyl 2-chloro-2,2-difluoroacetate
CID 91692578
cyclopentylmethyl 2,2,2-trichloroacetate
CID 66868515
4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid
CID 54253433
4-(2-cyclohexylethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164747567
3-(cyclohexylmethoxy)-3-oxopropanoic acid
CID 19378623
cyclopentylmethyl 2-amino-2-methylpropanoate
CID 66321792
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
cyclohexylmethyl 2-amino-2-methylbutanoate
CID 79799242
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
2,2,3,3-tetrafluoro-4-(2-hydroxyethoxy)-4-oxobutanoic acid
CID 164747172
cyclohexylmethyl cyclopropanecarboxylate
CID 534303
cyclohexylmethyl 2-oxoacetate
CID 174782114

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The IUPAC name of 4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid (CID 59030191) is 4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The canonical SMILES for 4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid is O=C(O)C(F)(F)C(F)(F)C(=O)OCC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The InChIKey is HPRNCZMAWUQOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4O4/c12-10(13,8(16)17)11(14,15)9(18)19-6-7-4-2-1-3-5-7/h7H,1-6H2,(H,16,17).
What are the key properties of 4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid has a molecular weight of 286.22 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid is sourced from PubChem (CID 59030191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).