4-oxooxetane-2-carboxylic acid

C4H4O4 — CID 55299922

IUPAC4-oxooxetane-2-carboxylic acid
SMILESO=C1CC(C(=O)O)O1
InChIInChI=1S/C4H4O4/c5-3-1-2(8-3)4(6)7/h2H,1H2,(H,6,7)
InChIKeyROTWZASRXNRBGI-UHFFFAOYSA-N
MW116.07 g/mol
LogP-0.61
Rot. Bonds1

About 4-oxooxetane-2-carboxylic acid

4-oxooxetane-2-carboxylic acid (PubChem CID 55299922) has the molecular formula C4H4O4 and a molecular weight of 116.07 g/mol. Its IUPAC name is 4-oxooxetane-2-carboxylic acid.

Molecular Properties

Compound Name4-oxooxetane-2-carboxylic acid
PubChem CID55299922
Molecular FormulaC4H4O4
Molecular Weight116.07 g/mol
Exact Mass116.01
IUPAC Name4-oxooxetane-2-carboxylic acid
SMILESO=C1CC(C(=O)O)O1
InChIInChI=1S/C4H4O4/c5-3-1-2(8-3)4(6)7/h2H,1H2,(H,6,7)
InChIKeyROTWZASRXNRBGI-UHFFFAOYSA-N
XLogP-0.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.07
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxooxetane-2-carboxylic acid?
The IUPAC name of 4-oxooxetane-2-carboxylic acid (CID 55299922) is 4-oxooxetane-2-carboxylic acid.
What is the SMILES notation for 4-oxooxetane-2-carboxylic acid?
The canonical SMILES for 4-oxooxetane-2-carboxylic acid is O=C1CC(C(=O)O)O1.
What is the InChIKey of 4-oxooxetane-2-carboxylic acid?
The InChIKey is ROTWZASRXNRBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4/c5-3-1-2(8-3)4(6)7/h2H,1H2,(H,6,7).
What are the key properties of 4-oxooxetane-2-carboxylic acid?
4-oxooxetane-2-carboxylic acid has a molecular weight of 116.07 g/mol, XLogP of -0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxooxetane-2-carboxylic acid is sourced from PubChem (CID 55299922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).