butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate

C11H16F2O4 — CID 118437297

IUPACbutyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
SMILESCCCCOC(=O)/C(=C/OCC)C(=O)C(F)F
InChIInChI=1S/C11H16F2O4/c1-3-5-6-17-11(15)8(7-16-4-2)9(14)10(12)13/h7,10H,3-6H2,1-2H3/b8-7+
InChIKeyWOCNXHVXIUXJED-BQYQJAHWSA-N
MW250.24 g/mol
LogP2.08
Rot. Bonds8

About butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate

butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate (PubChem CID 118437297) has the molecular formula C11H16F2O4 and a molecular weight of 250.24 g/mol. Its IUPAC name is butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate.

Molecular Properties

Compound Namebutyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
PubChem CID118437297
Molecular FormulaC11H16F2O4
Molecular Weight250.24 g/mol
Exact Mass250.10
IUPAC Namebutyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
SMILESCCCCOC(=O)/C(=C/OCC)C(=O)C(F)F
InChIInChI=1S/C11H16F2O4/c1-3-5-6-17-11(15)8(7-16-4-2)9(14)10(12)13/h7,10H,3-6H2,1-2H3/b8-7+
InChIKeyWOCNXHVXIUXJED-BQYQJAHWSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

Ethyl 2-(ethoxymethylene)acetoacetate
CID 3034573
Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
CID 97734
Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate
CID 4685753
Ethyl 2-(ethoxymethylene)-3-oxobutanoate
CID 5355337
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
Ethyl 2-(ethoxymethylene)-4,4-difluoro-3-oxobutanoate
CID 44185486
2-Methylene-3-oxo-4,4,4-trifluorobutyric acid ethyl ester
CID 58112760
methyl (2E)-2-(methoxymethylidene)-3-oxobutanoate
CID 12482074
Ethyl 2-ethoxymethylidene-4,4,5,5-tetrafluoro-3-oxo-pentanoate
CID 129746606
ethyl (2E)-2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate
CID 10493687

Frequently Asked Questions

What is the IUPAC name of butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
The IUPAC name of butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate (CID 118437297) is butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate.
What is the SMILES notation for butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
The canonical SMILES for butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate is CCCCOC(=O)/C(=C/OCC)C(=O)C(F)F.
What is the InChIKey of butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
The InChIKey is WOCNXHVXIUXJED-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H16F2O4/c1-3-5-6-17-11(15)8(7-16-4-2)9(14)10(12)13/h7,10H,3-6H2,1-2H3/b8-7+.
What are the key properties of butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate has a molecular weight of 250.24 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate is sourced from PubChem (CID 118437297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).