ethyl 2,2-difluoro-3-oxopent-4-enoate

C7H8F2O3 — CID 84717978

IUPACethyl 2,2-difluoro-3-oxopent-4-enoate
SMILESC=CC(=O)C(F)(F)C(=O)OCC
InChIInChI=1S/C7H8F2O3/c1-3-5(10)7(8,9)6(11)12-4-2/h3H,1,4H2,2H3
InChIKeyWZPIVZYWJWGUNN-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.94
Rot. Bonds4

About ethyl 2,2-difluoro-3-oxopent-4-enoate

ethyl 2,2-difluoro-3-oxopent-4-enoate (PubChem CID 84717978) has the molecular formula C7H8F2O3 and a molecular weight of 178.13 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-oxopent-4-enoate
PubChem CID84717978
Molecular FormulaC7H8F2O3
Molecular Weight178.13 g/mol
Exact Mass178.04
IUPAC Nameethyl 2,2-difluoro-3-oxopent-4-enoate
SMILESC=CC(=O)C(F)(F)C(=O)OCC
InChIInChI=1S/C7H8F2O3/c1-3-5(10)7(8,9)6(11)12-4-2/h3H,1,4H2,2H3
InChIKeyWZPIVZYWJWGUNN-UHFFFAOYSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-oxopent-4-enoate?
The IUPAC name of ethyl 2,2-difluoro-3-oxopent-4-enoate (CID 84717978) is ethyl 2,2-difluoro-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-oxopent-4-enoate?
The canonical SMILES for ethyl 2,2-difluoro-3-oxopent-4-enoate is C=CC(=O)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-3-oxopent-4-enoate?
The InChIKey is WZPIVZYWJWGUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O3/c1-3-5(10)7(8,9)6(11)12-4-2/h3H,1,4H2,2H3.
What are the key properties of ethyl 2,2-difluoro-3-oxopent-4-enoate?
ethyl 2,2-difluoro-3-oxopent-4-enoate has a molecular weight of 178.13 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-oxopent-4-enoate is sourced from PubChem (CID 84717978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).