ethyl 4-chloro-4-oxobut-2-enoate

C6H7ClO3 — CID 53401111

IUPACethyl 4-chloro-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)Cl
InChIInChI=1S/C6H7ClO3/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3
InChIKeyYYLWXDIGYFPUSK-UHFFFAOYSA-N
MW162.57 g/mol
LogP0.87
Rot. Bonds3

About ethyl 4-chloro-4-oxobut-2-enoate

ethyl 4-chloro-4-oxobut-2-enoate (PubChem CID 53401111) has the molecular formula C6H7ClO3 and a molecular weight of 162.57 g/mol. Its IUPAC name is ethyl 4-chloro-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-oxobut-2-enoate
PubChem CID53401111
Molecular FormulaC6H7ClO3
Molecular Weight162.57 g/mol
Exact Mass162.01
IUPAC Nameethyl 4-chloro-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)Cl
InChIInChI=1S/C6H7ClO3/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3
InChIKeyYYLWXDIGYFPUSK-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.57
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-chloro-4-oxobut-2-enoate (CID 53401111) is ethyl 4-chloro-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-chloro-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-chloro-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)Cl.
What is the InChIKey of ethyl 4-chloro-4-oxobut-2-enoate?
The InChIKey is YYLWXDIGYFPUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO3/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-chloro-4-oxobut-2-enoate?
ethyl 4-chloro-4-oxobut-2-enoate has a molecular weight of 162.57 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-oxobut-2-enoate is sourced from PubChem (CID 53401111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).