methyl (E)-4-chlorobut-2-enoate

C5H7ClO2 — CID 11829493

IUPACmethyl (E)-4-chlorobut-2-enoate
SMILESCOC(=O)/C=C/CCl
InChIInChI=1S/C5H7ClO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChIKeyHVZYNAMDXGRPBS-NSCUHMNNSA-N
MW134.56 g/mol
LogP0.95
Rot. Bonds2

About methyl (E)-4-chlorobut-2-enoate

methyl (E)-4-chlorobut-2-enoate (PubChem CID 11829493) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is methyl (E)-4-chlorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-chlorobut-2-enoate
PubChem CID11829493
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Namemethyl (E)-4-chlorobut-2-enoate
SMILESCOC(=O)/C=C/CCl
InChIInChI=1S/C5H7ClO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChIKeyHVZYNAMDXGRPBS-NSCUHMNNSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-chlorobut-2-enoate?
The IUPAC name of methyl (E)-4-chlorobut-2-enoate (CID 11829493) is methyl (E)-4-chlorobut-2-enoate.
What is the SMILES notation for methyl (E)-4-chlorobut-2-enoate?
The canonical SMILES for methyl (E)-4-chlorobut-2-enoate is COC(=O)/C=C/CCl.
What is the InChIKey of methyl (E)-4-chlorobut-2-enoate?
The InChIKey is HVZYNAMDXGRPBS-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+.
What are the key properties of methyl (E)-4-chlorobut-2-enoate?
methyl (E)-4-chlorobut-2-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 (E)-4-chlorobut-2-enoate is sourced from PubChem (CID 11829493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).