(E)-4-methoxy-2-oxobut-3-enoyl chloride

C5H5ClO3 — CID 15651848

IUPAC(E)-4-methoxy-2-oxobut-3-enoyl chloride
SMILESCO/C=C/C(=O)C(=O)Cl
InChIInChI=1S/C5H5ClO3/c1-9-3-2-4(7)5(6)8/h2-3H,1H3/b3-2+
InChIKeyVYQVAZUDSIIJNR-NSCUHMNNSA-N
MW148.54 g/mol
LogP0.48
Rot. Bonds3

About (E)-4-methoxy-2-oxobut-3-enoyl chloride

(E)-4-methoxy-2-oxobut-3-enoyl chloride (PubChem CID 15651848) has the molecular formula C5H5ClO3 and a molecular weight of 148.54 g/mol. Its IUPAC name is (E)-4-methoxy-2-oxobut-3-enoyl chloride.

Molecular Properties

Compound Name(E)-4-methoxy-2-oxobut-3-enoyl chloride
PubChem CID15651848
Molecular FormulaC5H5ClO3
Molecular Weight148.54 g/mol
Exact Mass147.99
IUPAC Name(E)-4-methoxy-2-oxobut-3-enoyl chloride
SMILESCO/C=C/C(=O)C(=O)Cl
InChIInChI=1S/C5H5ClO3/c1-9-3-2-4(7)5(6)8/h2-3H,1H3/b3-2+
InChIKeyVYQVAZUDSIIJNR-NSCUHMNNSA-N
XLogP0.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.54
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methoxy-2-oxobut-3-enoyl chloride?
The IUPAC name of (E)-4-methoxy-2-oxobut-3-enoyl chloride (CID 15651848) is (E)-4-methoxy-2-oxobut-3-enoyl chloride.
What is the SMILES notation for (E)-4-methoxy-2-oxobut-3-enoyl chloride?
The canonical SMILES for (E)-4-methoxy-2-oxobut-3-enoyl chloride is CO/C=C/C(=O)C(=O)Cl.
What is the InChIKey of (E)-4-methoxy-2-oxobut-3-enoyl chloride?
The InChIKey is VYQVAZUDSIIJNR-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H5ClO3/c1-9-3-2-4(7)5(6)8/h2-3H,1H3/b3-2+.
What are the key properties of (E)-4-methoxy-2-oxobut-3-enoyl chloride?
(E)-4-methoxy-2-oxobut-3-enoyl chloride has a molecular weight of 148.54 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-2-oxobut-3-enoyl chloride is sourced from PubChem (CID 15651848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).