methyl 4-chloro-2-oxopent-4-enoate

C6H7ClO3 — CID 18370131

IUPACmethyl 4-chloro-2-oxopent-4-enoate
SMILESC=C(Cl)CC(=O)C(=O)OC
InChIInChI=1S/C6H7ClO3/c1-4(7)3-5(8)6(9)10-2/h1,3H2,2H3
InChIKeyICNYDWLWEJBEKO-UHFFFAOYSA-N
MW162.57 g/mol
LogP0.87
Rot. Bonds3

About methyl 4-chloro-2-oxopent-4-enoate

methyl 4-chloro-2-oxopent-4-enoate (PubChem CID 18370131) has the molecular formula C6H7ClO3 and a molecular weight of 162.57 g/mol. Its IUPAC name is methyl 4-chloro-2-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-oxopent-4-enoate
PubChem CID18370131
Molecular FormulaC6H7ClO3
Molecular Weight162.57 g/mol
Exact Mass162.01
IUPAC Namemethyl 4-chloro-2-oxopent-4-enoate
SMILESC=C(Cl)CC(=O)C(=O)OC
InChIInChI=1S/C6H7ClO3/c1-4(7)3-5(8)6(9)10-2/h1,3H2,2H3
InChIKeyICNYDWLWEJBEKO-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': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4-chloro-2-oxopent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-oxopent-4-enoate?
The IUPAC name of methyl 4-chloro-2-oxopent-4-enoate (CID 18370131) is methyl 4-chloro-2-oxopent-4-enoate.
What is the SMILES notation for methyl 4-chloro-2-oxopent-4-enoate?
The canonical SMILES for methyl 4-chloro-2-oxopent-4-enoate is C=C(Cl)CC(=O)C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-oxopent-4-enoate?
The InChIKey is ICNYDWLWEJBEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO3/c1-4(7)3-5(8)6(9)10-2/h1,3H2,2H3.
What are the key properties of methyl 4-chloro-2-oxopent-4-enoate?
methyl 4-chloro-2-oxopent-4-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 methyl 4-chloro-2-oxopent-4-enoate is sourced from PubChem (CID 18370131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).