2-oxo-2-prop-2-ynoxyacetic acid

C5H4O4 — CID 88593492

IUPAC2-oxo-2-prop-2-ynoxyacetic acid
SMILESC#CCOC(=O)C(=O)O
InChIInChI=1S/C5H4O4/c1-2-3-9-5(8)4(6)7/h1H,3H2,(H,6,7)
InChIKeyZHEYGWOJJYSGKR-UHFFFAOYSA-N
MW128.08 g/mol
LogP-0.75
Rot. Bonds1

About 2-oxo-2-prop-2-ynoxyacetic acid

2-oxo-2-prop-2-ynoxyacetic acid (PubChem CID 88593492) has the molecular formula C5H4O4 and a molecular weight of 128.08 g/mol. Its IUPAC name is 2-oxo-2-prop-2-ynoxyacetic acid.

Molecular Properties

Compound Name2-oxo-2-prop-2-ynoxyacetic acid
PubChem CID88593492
Molecular FormulaC5H4O4
Molecular Weight128.08 g/mol
Exact Mass128.01
IUPAC Name2-oxo-2-prop-2-ynoxyacetic acid
SMILESC#CCOC(=O)C(=O)O
InChIInChI=1S/C5H4O4/c1-2-3-9-5(8)4(6)7/h1H,3H2,(H,6,7)
InChIKeyZHEYGWOJJYSGKR-UHFFFAOYSA-N
XLogP-0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.08
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-prop-2-ynoxyacetic acid?
The IUPAC name of 2-oxo-2-prop-2-ynoxyacetic acid (CID 88593492) is 2-oxo-2-prop-2-ynoxyacetic acid.
What is the SMILES notation for 2-oxo-2-prop-2-ynoxyacetic acid?
The canonical SMILES for 2-oxo-2-prop-2-ynoxyacetic acid is C#CCOC(=O)C(=O)O.
What is the InChIKey of 2-oxo-2-prop-2-ynoxyacetic acid?
The InChIKey is ZHEYGWOJJYSGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O4/c1-2-3-9-5(8)4(6)7/h1H,3H2,(H,6,7).
What are the key properties of 2-oxo-2-prop-2-ynoxyacetic acid?
2-oxo-2-prop-2-ynoxyacetic acid has a molecular weight of 128.08 g/mol, XLogP of -0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-prop-2-ynoxyacetic acid is sourced from PubChem (CID 88593492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).