ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne

C7H9FO4 — CID 141465548

IUPACethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne
SMILESC#CC.CCOOC(=O)C(=O)F
InChIInChI=1S/C4H5FO4.C3H4/c1-2-8-9-4(7)3(5)6;1-3-2/h2H2,1H3;1H,2H3
InChIKeyVUSPABPTLINWED-UHFFFAOYSA-N
MW176.14 g/mol
LogP0.62
Rot. Bonds3

About ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne

ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne (PubChem CID 141465548) has the molecular formula C7H9FO4 and a molecular weight of 176.14 g/mol. Its IUPAC name is ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne.

Molecular Properties

Compound Nameethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne
PubChem CID141465548
Molecular FormulaC7H9FO4
Molecular Weight176.14 g/mol
Exact Mass176.05
IUPAC Nameethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne
SMILESC#CC.CCOOC(=O)C(=O)F
InChIInChI=1S/C4H5FO4.C3H4/c1-2-8-9-4(7)3(5)6;1-3-2/h2H2,1H3;1H,2H3
InChIKeyVUSPABPTLINWED-UHFFFAOYSA-N
XLogP0.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne?
The IUPAC name of ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne (CID 141465548) is ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne.
What is the SMILES notation for ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne?
The canonical SMILES for ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne is C#CC.CCOOC(=O)C(=O)F.
What is the InChIKey of ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne?
The InChIKey is VUSPABPTLINWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FO4.C3H4/c1-2-8-9-4(7)3(5)6;1-3-2/h2H2,1H3;1H,2H3.
What are the key properties of ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne?
ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne has a molecular weight of 176.14 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-oxoethaneperoxoate;prop-1-yne is sourced from PubChem (CID 141465548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).