ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate

C9H12F2O4 — CID 53395411

IUPACethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
SMILESCCOC=C(C(=O)OCC)C(=O)C(F)F
InChIInChI=1S/C9H12F2O4/c1-3-14-5-6(7(12)8(10)11)9(13)15-4-2/h5,8H,3-4H2,1-2H3
InChIKeyKDVPGBVZKTVEIS-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.30
Rot. Bonds6

About ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate

ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate (PubChem CID 53395411) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
PubChem CID53395411
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Nameethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
SMILESCCOC=C(C(=O)OCC)C(=O)C(F)F
InChIInChI=1S/C9H12F2O4/c1-3-14-5-6(7(12)8(10)11)9(13)15-4-2/h5,8H,3-4H2,1-2H3
InChIKeyKDVPGBVZKTVEIS-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
CID 97734
Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate
CID 4685753
(Z)-ethyl 2-(ethoxymethylene)-4,4-difluoro-3-oxobutanoate
CID 44185486
Ethyl 2-(ethoxymethylene)acetoacetate
CID 3034573
Ethyl ethoxymethylene-3-oxo-4,4,4-trifluorobutyrate
CID 6185754
Ethyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 45933673
Ethyl 2-(ethoxymethylene)-4,4,4-trifluoroacetoacetate
CID 2737179
2-Methylene-3-oxo-4,4,4-trifluorobutyric acid ethyl ester
CID 58112760
Methyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate
CID 88057246
methyl (2E)-2-(methoxymethylidene)-3-oxobutanoate
CID 12482074
Ethyl 2-ethoxymethylidene-4,4,5,5,6,6,6-hepta-fluoro-3-oxohexanoate
CID 129746543
Ethyl 2-ethoxymethylidene-4,4,5,5-tetrafluoro-3-oxo-pentanoate
CID 129746606

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate (CID 53395411) is ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate is CCOC=C(C(=O)OCC)C(=O)C(F)F.
What is the InChIKey of ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
The InChIKey is KDVPGBVZKTVEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-3-14-5-6(7(12)8(10)11)9(13)15-4-2/h5,8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate has a molecular weight of 222.19 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate is sourced from PubChem (CID 53395411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).