ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate

C11H18F2O4 — CID 116774875

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

About ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate

ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate (PubChem CID 116774875) has the molecular formula C11H18F2O4 and a molecular weight of 252.26 g/mol. Its IUPAC name is ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate
PubChem CID116774875
Molecular FormulaC11H18F2O4
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Nameethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate
SMILESCCOC(=O)C(F)(F)C(=O)C(CC)(CC)OC
InChIInChI=1S/C11H18F2O4/c1-5-10(6-2,16-4)8(14)11(12,13)9(15)17-7-3/h5-7H2,1-4H3
InChIKeyYHKRITTUNZJHLM-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

diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
3-ethoxycarbonyl-3-methoxypentanoic acid
CID 118610918
ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate
CID 116774851
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
4-ethyl-4-methoxy-2,2-dimethylhexan-3-one
CID 116747534
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2-dimethylsilyl-2-fluoropropanoate
CID 154177182
ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
CID 10821843
ethyl 5-ethyl-5-methoxy-4-oxoheptanoate
CID 116774872

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate?
The IUPAC name of ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate (CID 116774875) is ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate.
What is the SMILES notation for ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate?
The canonical SMILES for ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate is CCOC(=O)C(F)(F)C(=O)C(CC)(CC)OC.
What is the InChIKey of ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate?
The InChIKey is YHKRITTUNZJHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4/c1-5-10(6-2,16-4)8(14)11(12,13)9(15)17-7-3/h5-7H2,1-4H3.
What are the key properties of ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate?
ethyl 4-ethyl-2,2-difluoro-4-methoxy-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-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate is sourced from PubChem (CID 116774875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).