ethyl 4-chloro-2-oxopent-4-enoate

C7H9ClO3 — CID 18370797

IUPACethyl 4-chloro-2-oxopent-4-enoate
SMILESC=C(Cl)CC(=O)C(=O)OCC
InChIInChI=1S/C7H9ClO3/c1-3-11-7(10)6(9)4-5(2)8/h2-4H2,1H3
InChIKeyZDRKJFRVVBQSQR-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.26
Rot. Bonds4

About ethyl 4-chloro-2-oxopent-4-enoate

ethyl 4-chloro-2-oxopent-4-enoate (PubChem CID 18370797) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is ethyl 4-chloro-2-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-oxopent-4-enoate
PubChem CID18370797
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Nameethyl 4-chloro-2-oxopent-4-enoate
SMILESC=C(Cl)CC(=O)C(=O)OCC
InChIInChI=1S/C7H9ClO3/c1-3-11-7(10)6(9)4-5(2)8/h2-4H2,1H3
InChIKeyZDRKJFRVVBQSQR-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-oxopent-4-enoate?
The IUPAC name of ethyl 4-chloro-2-oxopent-4-enoate (CID 18370797) is ethyl 4-chloro-2-oxopent-4-enoate.
What is the SMILES notation for ethyl 4-chloro-2-oxopent-4-enoate?
The canonical SMILES for ethyl 4-chloro-2-oxopent-4-enoate is C=C(Cl)CC(=O)C(=O)OCC.
What is the InChIKey of ethyl 4-chloro-2-oxopent-4-enoate?
The InChIKey is ZDRKJFRVVBQSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-3-11-7(10)6(9)4-5(2)8/h2-4H2,1H3.
What are the key properties of ethyl 4-chloro-2-oxopent-4-enoate?
ethyl 4-chloro-2-oxopent-4-enoate has a molecular weight of 176.60 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-oxopent-4-enoate is sourced from PubChem (CID 18370797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).