methyl 2-chlorobut-3-enoate

C5H7ClO2 — CID 11116117

IUPACmethyl 2-chlorobut-3-enoate
SMILESC=CC(Cl)C(=O)OC
InChIInChI=1S/C5H7ClO2/c1-3-4(6)5(7)8-2/h3-4H,1H2,2H3
InChIKeyIVHPZRFUOVMVPT-UHFFFAOYSA-N
MW134.56 g/mol
LogP0.95
Rot. Bonds2

About methyl 2-chlorobut-3-enoate

methyl 2-chlorobut-3-enoate (PubChem CID 11116117) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is methyl 2-chlorobut-3-enoate.

Molecular Properties

Compound Namemethyl 2-chlorobut-3-enoate
PubChem CID11116117
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Namemethyl 2-chlorobut-3-enoate
SMILESC=CC(Cl)C(=O)OC
InChIInChI=1S/C5H7ClO2/c1-3-4(6)5(7)8-2/h3-4H,1H2,2H3
InChIKeyIVHPZRFUOVMVPT-UHFFFAOYSA-N
XLogP0.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 50.95
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chlorobut-3-enoate?
The IUPAC name of methyl 2-chlorobut-3-enoate (CID 11116117) is methyl 2-chlorobut-3-enoate.
What is the SMILES notation for methyl 2-chlorobut-3-enoate?
The canonical SMILES for methyl 2-chlorobut-3-enoate is C=CC(Cl)C(=O)OC.
What is the InChIKey of methyl 2-chlorobut-3-enoate?
The InChIKey is IVHPZRFUOVMVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-3-4(6)5(7)8-2/h3-4H,1H2,2H3.
What are the key properties of methyl 2-chlorobut-3-enoate?
methyl 2-chlorobut-3-enoate has a molecular weight of 134.56 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chlorobut-3-enoate is sourced from PubChem (CID 11116117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).