ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate

C7H8F2O3 — CID 89223073

IUPACethyl 4,4-difluoro-2-methylidene-3-oxobutanoate
SMILESC=C(C(=O)OCC)C(=O)C(F)F
InChIInChI=1S/C7H8F2O3/c1-3-12-7(11)4(2)5(10)6(8)9/h6H,2-3H2,1H3
InChIKeyPWHULACMKHQAOF-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.94
Rot. Bonds4

About ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate

ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate (PubChem CID 89223073) has the molecular formula C7H8F2O3 and a molecular weight of 178.13 g/mol. Its IUPAC name is ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-2-methylidene-3-oxobutanoate
PubChem CID89223073
Molecular FormulaC7H8F2O3
Molecular Weight178.13 g/mol
Exact Mass178.04
IUPAC Nameethyl 4,4-difluoro-2-methylidene-3-oxobutanoate
SMILESC=C(C(=O)OCC)C(=O)C(F)F
InChIInChI=1S/C7H8F2O3/c1-3-12-7(11)4(2)5(10)6(8)9/h6H,2-3H2,1H3
InChIKeyPWHULACMKHQAOF-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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate?
The IUPAC name of ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate (CID 89223073) is ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate?
The canonical SMILES for ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate is C=C(C(=O)OCC)C(=O)C(F)F.
What is the InChIKey of ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate?
The InChIKey is PWHULACMKHQAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O3/c1-3-12-7(11)4(2)5(10)6(8)9/h6H,2-3H2,1H3.
What are the key properties of ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate?
ethyl 4,4-difluoro-2-methylidene-3-oxobutanoate 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 4,4-difluoro-2-methylidene-3-oxobutanoate is sourced from PubChem (CID 89223073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).