3-(2-oxoethenoxy)butanoic acid

C6H8O4 — CID 173327753

IUPAC3-(2-oxoethenoxy)butanoic acid
SMILESCC(CC(=O)O)OC=C=O
InChIInChI=1S/C6H8O4/c1-5(4-6(8)9)10-3-2-7/h3,5H,4H2,1H3,(H,8,9)
InChIKeyLEFLJLQFHVGQPV-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.21
Rot. Bonds4

About 3-(2-oxoethenoxy)butanoic acid

3-(2-oxoethenoxy)butanoic acid (PubChem CID 173327753) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-(2-oxoethenoxy)butanoic acid.

Molecular Properties

Compound Name3-(2-oxoethenoxy)butanoic acid
PubChem CID173327753
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3-(2-oxoethenoxy)butanoic acid
SMILESCC(CC(=O)O)OC=C=O
InChIInChI=1S/C6H8O4/c1-5(4-6(8)9)10-3-2-7/h3,5H,4H2,1H3,(H,8,9)
InChIKeyLEFLJLQFHVGQPV-UHFFFAOYSA-N
XLogP0.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methoxybutanoic acid
CID 51374275
3-[2-(1-carboxypropan-2-yloxy)ethoxy]butanoic acid
CID 139938687
4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid
CID 54168294
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
3-ethoxybutanoic acid
CID 20508399
(3S)-3-[hydroxy(oxido)amino]oxybutanoic acid
CID 163150230
3-trimethylsilyloxybutanoic acid
CID 11008465
3-carbonofluoridoyloxybutanoic acid
CID 130374957
(3R)-3-(methoxymethoxy)butanoic acid
CID 10487007
3-(trifluoromethoxy)butanoic acid
CID 87118364
(3R)-3-(trifluoromethoxy)butanoic acid
CID 107876657
3-(2-cyanoacetyl)oxybutanoic acid
CID 141155842

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxoethenoxy)butanoic acid?
The IUPAC name of 3-(2-oxoethenoxy)butanoic acid (CID 173327753) is 3-(2-oxoethenoxy)butanoic acid.
What is the SMILES notation for 3-(2-oxoethenoxy)butanoic acid?
The canonical SMILES for 3-(2-oxoethenoxy)butanoic acid is CC(CC(=O)O)OC=C=O.
What is the InChIKey of 3-(2-oxoethenoxy)butanoic acid?
The InChIKey is LEFLJLQFHVGQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-5(4-6(8)9)10-3-2-7/h3,5H,4H2,1H3,(H,8,9).
What are the key properties of 3-(2-oxoethenoxy)butanoic acid?
3-(2-oxoethenoxy)butanoic acid has a molecular weight of 144.13 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxoethenoxy)butanoic acid is sourced from PubChem (CID 173327753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).