2-(2-oxoethyl)but-3-enoic acid

C6H8O3 — CID 57039189

IUPAC2-(2-oxoethyl)but-3-enoic acid
SMILESC=CC(CC=O)C(=O)O
InChIInChI=1S/C6H8O3/c1-2-5(3-4-7)6(8)9/h2,4-5H,1,3H2,(H,8,9)
InChIKeyMFULDXDQGGSVQI-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.46
Rot. Bonds4

About 2-(2-oxoethyl)but-3-enoic acid

2-(2-oxoethyl)but-3-enoic acid (PubChem CID 57039189) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-(2-oxoethyl)but-3-enoic acid.

Molecular Properties

Compound Name2-(2-oxoethyl)but-3-enoic acid
PubChem CID57039189
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2-(2-oxoethyl)but-3-enoic acid
SMILESC=CC(CC=O)C(=O)O
InChIInChI=1S/C6H8O3/c1-2-5(3-4-7)6(8)9/h2,4-5H,1,3H2,(H,8,9)
InChIKeyMFULDXDQGGSVQI-UHFFFAOYSA-N
XLogP0.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoethyl)but-3-enoic acid?
The IUPAC name of 2-(2-oxoethyl)but-3-enoic acid (CID 57039189) is 2-(2-oxoethyl)but-3-enoic acid.
What is the SMILES notation for 2-(2-oxoethyl)but-3-enoic acid?
The canonical SMILES for 2-(2-oxoethyl)but-3-enoic acid is C=CC(CC=O)C(=O)O.
What is the InChIKey of 2-(2-oxoethyl)but-3-enoic acid?
The InChIKey is MFULDXDQGGSVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-5(3-4-7)6(8)9/h2,4-5H,1,3H2,(H,8,9).
What are the key properties of 2-(2-oxoethyl)but-3-enoic acid?
2-(2-oxoethyl)but-3-enoic acid has a molecular weight of 128.13 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoethyl)but-3-enoic acid is sourced from PubChem (CID 57039189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).