ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate

C11H18F2O4 — CID 116774851

IUPACethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate
SMILESCCOC(=O)C(F)(F)C(=O)C(C)(CC)OCC
InChIInChI=1S/C11H18F2O4/c1-5-10(4,17-7-3)8(14)11(12,13)9(15)16-6-2/h5-7H2,1-4H3
InChIKeyRNDMTAVMQOYROW-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.96
Rot. Bonds7

About ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate

ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate (PubChem CID 116774851) has the molecular formula C11H18F2O4 and a molecular weight of 252.26 g/mol. Its IUPAC name is ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate
PubChem CID116774851
Molecular FormulaC11H18F2O4
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Nameethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate
SMILESCCOC(=O)C(F)(F)C(=O)C(C)(CC)OCC
InChIInChI=1S/C11H18F2O4/c1-5-10(4,17-7-3)8(14)11(12,13)9(15)16-6-2/h5-7H2,1-4H3
InChIKeyRNDMTAVMQOYROW-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate
CID 116774844
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate
CID 116774875
ethyl (2R)-3-amino-2-fluoro-2-methylpropanoate
CID 14273517
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312
ethyl 2-dimethylsilyl-2-fluoropropanoate
CID 154177182
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260
ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate
CID 112743156
ethyl 2-fluoro-2-methylpentanoate
CID 157367290

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate?
The IUPAC name of ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate (CID 116774851) is ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate.
What is the SMILES notation for ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate?
The canonical SMILES for ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate is CCOC(=O)C(F)(F)C(=O)C(C)(CC)OCC.
What is the InChIKey of ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate?
The InChIKey is RNDMTAVMQOYROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4/c1-5-10(4,17-7-3)8(14)11(12,13)9(15)16-6-2/h5-7H2,1-4H3.
What are the key properties of ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate?
ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate has a molecular weight of 252.26 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate is sourced from PubChem (CID 116774851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).