prop-2-enyl 4,4-difluoro-3-oxobutanoate

C7H8F2O3 — CID 87196182

IUPACprop-2-enyl 4,4-difluoro-3-oxobutanoate
SMILESC=CCOC(=O)CC(=O)C(F)F
InChIInChI=1S/C7H8F2O3/c1-2-3-12-6(11)4-5(10)7(8)9/h2,7H,1,3-4H2
InChIKeySOKDIZGAQRFCDK-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.94
Rot. Bonds5

About prop-2-enyl 4,4-difluoro-3-oxobutanoate

prop-2-enyl 4,4-difluoro-3-oxobutanoate (PubChem CID 87196182) has the molecular formula C7H8F2O3 and a molecular weight of 178.13 g/mol. Its IUPAC name is prop-2-enyl 4,4-difluoro-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4,4-difluoro-3-oxobutanoate
PubChem CID87196182
Molecular FormulaC7H8F2O3
Molecular Weight178.13 g/mol
Exact Mass178.04
IUPAC Nameprop-2-enyl 4,4-difluoro-3-oxobutanoate
SMILESC=CCOC(=O)CC(=O)C(F)F
InChIInChI=1S/C7H8F2O3/c1-2-3-12-6(11)4-5(10)7(8)9/h2,7H,1,3-4H2
InChIKeySOKDIZGAQRFCDK-UHFFFAOYSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4,4-difluoro-3-oxobutanoate?
The IUPAC name of prop-2-enyl 4,4-difluoro-3-oxobutanoate (CID 87196182) is prop-2-enyl 4,4-difluoro-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 4,4-difluoro-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 4,4-difluoro-3-oxobutanoate is C=CCOC(=O)CC(=O)C(F)F.
What is the InChIKey of prop-2-enyl 4,4-difluoro-3-oxobutanoate?
The InChIKey is SOKDIZGAQRFCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O3/c1-2-3-12-6(11)4-5(10)7(8)9/h2,7H,1,3-4H2.
What are the key properties of prop-2-enyl 4,4-difluoro-3-oxobutanoate?
prop-2-enyl 4,4-difluoro-3-oxobutanoate has a molecular weight of 178.13 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4,4-difluoro-3-oxobutanoate is sourced from PubChem (CID 87196182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).