ethyl 2-chlorobut-3-enoate

C6H9ClO2 — CID 11367084

IUPACethyl 2-chlorobut-3-enoate
SMILESC=CC(Cl)C(=O)OCC
InChIInChI=1S/C6H9ClO2/c1-3-5(7)6(8)9-4-2/h3,5H,1,4H2,2H3
InChIKeyZPSUEZJWHBACKQ-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.34
Rot. Bonds3

About ethyl 2-chlorobut-3-enoate

ethyl 2-chlorobut-3-enoate (PubChem CID 11367084) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is ethyl 2-chlorobut-3-enoate.

Molecular Properties

Compound Nameethyl 2-chlorobut-3-enoate
PubChem CID11367084
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Nameethyl 2-chlorobut-3-enoate
SMILESC=CC(Cl)C(=O)OCC
InChIInChI=1S/C6H9ClO2/c1-3-5(7)6(8)9-4-2/h3,5H,1,4H2,2H3
InChIKeyZPSUEZJWHBACKQ-UHFFFAOYSA-N
XLogP1.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-chlorobut-3-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 ethyl 2-chlorobut-3-enoate?
The IUPAC name of ethyl 2-chlorobut-3-enoate (CID 11367084) is ethyl 2-chlorobut-3-enoate.
What is the SMILES notation for ethyl 2-chlorobut-3-enoate?
The canonical SMILES for ethyl 2-chlorobut-3-enoate is C=CC(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chlorobut-3-enoate?
The InChIKey is ZPSUEZJWHBACKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-3-5(7)6(8)9-4-2/h3,5H,1,4H2,2H3.
What are the key properties of ethyl 2-chlorobut-3-enoate?
ethyl 2-chlorobut-3-enoate has a molecular weight of 148.59 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chlorobut-3-enoate is sourced from PubChem (CID 11367084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).