2-oxo-2-prop-2-enoxyacetate

C5H5O4- — CID 18533281

IUPAC2-oxo-2-prop-2-enoxyacetate
SMILESC=CCOC(=O)C(=O)[O-]
InChIInChI=1S/C5H6O4/c1-2-3-9-5(8)4(6)7/h2H,1,3H2,(H,6,7)/p-1
InChIKeyQSAJCKLJOZVKDL-UHFFFAOYSA-M
MW129.09 g/mol
LogP-1.53
Rot. Bonds2

About 2-oxo-2-prop-2-enoxyacetate

2-oxo-2-prop-2-enoxyacetate (PubChem CID 18533281) has the molecular formula C5H5O4- and a molecular weight of 129.09 g/mol. Its IUPAC name is 2-oxo-2-prop-2-enoxyacetate.

Molecular Properties

Compound Name2-oxo-2-prop-2-enoxyacetate
PubChem CID18533281
Molecular FormulaC5H5O4-
Molecular Weight129.09 g/mol
Exact Mass129.02
IUPAC Name2-oxo-2-prop-2-enoxyacetate
SMILESC=CCOC(=O)C(=O)[O-]
InChIInChI=1S/C5H6O4/c1-2-3-9-5(8)4(6)7/h2H,1,3H2,(H,6,7)/p-1
InChIKeyQSAJCKLJOZVKDL-UHFFFAOYSA-M
XLogP-1.53
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.09
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-prop-2-enoxyacetate?
The IUPAC name of 2-oxo-2-prop-2-enoxyacetate (CID 18533281) is 2-oxo-2-prop-2-enoxyacetate.
What is the SMILES notation for 2-oxo-2-prop-2-enoxyacetate?
The canonical SMILES for 2-oxo-2-prop-2-enoxyacetate is C=CCOC(=O)C(=O)[O-].
What is the InChIKey of 2-oxo-2-prop-2-enoxyacetate?
The InChIKey is QSAJCKLJOZVKDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6O4/c1-2-3-9-5(8)4(6)7/h2H,1,3H2,(H,6,7)/p-1.
What are the key properties of 2-oxo-2-prop-2-enoxyacetate?
2-oxo-2-prop-2-enoxyacetate has a molecular weight of 129.09 g/mol, XLogP of -1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-prop-2-enoxyacetate is sourced from PubChem (CID 18533281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).