3-ethenoxypropanoate

C5H7O3- — CID 22762264

IUPAC3-ethenoxypropanoate
SMILESC=COCCC(=O)[O-]
InChIInChI=1S/C5H8O3/c1-2-8-4-3-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1
InChIKeyXUKWFDWKURBTFK-UHFFFAOYSA-M
MW115.11 g/mol
LogP-0.71
Rot. Bonds4

About 3-ethenoxypropanoate

3-ethenoxypropanoate (PubChem CID 22762264) has the molecular formula C5H7O3- and a molecular weight of 115.11 g/mol. Its IUPAC name is 3-ethenoxypropanoate.

Molecular Properties

Compound Name3-ethenoxypropanoate
PubChem CID22762264
Molecular FormulaC5H7O3-
Molecular Weight115.11 g/mol
Exact Mass115.04
IUPAC Name3-ethenoxypropanoate
SMILESC=COCCC(=O)[O-]
InChIInChI=1S/C5H8O3/c1-2-8-4-3-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1
InChIKeyXUKWFDWKURBTFK-UHFFFAOYSA-M
XLogP-0.71
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.11
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenoxypropanoate?
The IUPAC name of 3-ethenoxypropanoate (CID 22762264) is 3-ethenoxypropanoate.
What is the SMILES notation for 3-ethenoxypropanoate?
The canonical SMILES for 3-ethenoxypropanoate is C=COCCC(=O)[O-].
What is the InChIKey of 3-ethenoxypropanoate?
The InChIKey is XUKWFDWKURBTFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O3/c1-2-8-4-3-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1.
What are the key properties of 3-ethenoxypropanoate?
3-ethenoxypropanoate has a molecular weight of 115.11 g/mol, XLogP of -0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxypropanoate is sourced from PubChem (CID 22762264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).