[(E)-4-chlorobut-2-enyl] acetate

C6H9ClO2 — CID 10964669

IUPAC[(E)-4-chlorobut-2-enyl] acetate
SMILESCC(=O)OC/C=C/CCl
InChIInChI=1S/C6H9ClO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5H2,1H3/b3-2+
InChIKeyJGFWVESQVZLCCC-NSCUHMNNSA-N
MW148.59 g/mol
LogP1.34
Rot. Bonds3

About [(E)-4-chlorobut-2-enyl] acetate

[(E)-4-chlorobut-2-enyl] acetate (PubChem CID 10964669) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is [(E)-4-chlorobut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-chlorobut-2-enyl] acetate
PubChem CID10964669
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name[(E)-4-chlorobut-2-enyl] acetate
SMILESCC(=O)OC/C=C/CCl
InChIInChI=1S/C6H9ClO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5H2,1H3/b3-2+
InChIKeyJGFWVESQVZLCCC-NSCUHMNNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-chlorobut-2-enyl] acetate?
The IUPAC name of [(E)-4-chlorobut-2-enyl] acetate (CID 10964669) is [(E)-4-chlorobut-2-enyl] acetate.
What is the SMILES notation for [(E)-4-chlorobut-2-enyl] acetate?
The canonical SMILES for [(E)-4-chlorobut-2-enyl] acetate is CC(=O)OC/C=C/CCl.
What is the InChIKey of [(E)-4-chlorobut-2-enyl] acetate?
The InChIKey is JGFWVESQVZLCCC-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-6(8)9-5-3-2-4-7/h2-3H,4-5H2,1H3/b3-2+.
What are the key properties of [(E)-4-chlorobut-2-enyl] acetate?
[(E)-4-chlorobut-2-enyl] acetate 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 [(E)-4-chlorobut-2-enyl] acetate is sourced from PubChem (CID 10964669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).