acetyl 2-fluoroacetate;but-2-ynoic acid

C8H9FO5 — CID 175438122

IUPACacetyl 2-fluoroacetate;but-2-ynoic acid
SMILESCC#CC(=O)O.CC(=O)OC(=O)CF
InChIInChI=1S/C4H5FO3.C4H4O2/c1-3(6)8-4(7)2-5;1-2-3-4(5)6/h2H2,1H3;1H3,(H,5,6)
InChIKeyFOXLNTQPQRPVMH-UHFFFAOYSA-N
MW204.15 g/mol
LogP0.14
Rot. Bonds1

About acetyl 2-fluoroacetate;but-2-ynoic acid

acetyl 2-fluoroacetate;but-2-ynoic acid (PubChem CID 175438122) has the molecular formula C8H9FO5 and a molecular weight of 204.15 g/mol. Its IUPAC name is acetyl 2-fluoroacetate;but-2-ynoic acid.

Molecular Properties

Compound Nameacetyl 2-fluoroacetate;but-2-ynoic acid
PubChem CID175438122
Molecular FormulaC8H9FO5
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Nameacetyl 2-fluoroacetate;but-2-ynoic acid
SMILESCC#CC(=O)O.CC(=O)OC(=O)CF
InChIInChI=1S/C4H5FO3.C4H4O2/c1-3(6)8-4(7)2-5;1-2-3-4(5)6/h2H2,1H3;1H3,(H,5,6)
InChIKeyFOXLNTQPQRPVMH-UHFFFAOYSA-N
XLogP0.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl 2-fluoroacetate;but-2-ynoic acid?
The IUPAC name of acetyl 2-fluoroacetate;but-2-ynoic acid (CID 175438122) is acetyl 2-fluoroacetate;but-2-ynoic acid.
What is the SMILES notation for acetyl 2-fluoroacetate;but-2-ynoic acid?
The canonical SMILES for acetyl 2-fluoroacetate;but-2-ynoic acid is CC#CC(=O)O.CC(=O)OC(=O)CF.
What is the InChIKey of acetyl 2-fluoroacetate;but-2-ynoic acid?
The InChIKey is FOXLNTQPQRPVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FO3.C4H4O2/c1-3(6)8-4(7)2-5;1-2-3-4(5)6/h2H2,1H3;1H3,(H,5,6).
What are the key properties of acetyl 2-fluoroacetate;but-2-ynoic acid?
acetyl 2-fluoroacetate;but-2-ynoic acid has a molecular weight of 204.15 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-fluoroacetate;but-2-ynoic acid is sourced from PubChem (CID 175438122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).