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

C7H11ClO2 — CID 12936430

IUPAC[(E)-4-chloropent-2-enyl] acetate
SMILESCC(=O)OC/C=C/C(C)Cl
InChIInChI=1S/C7H11ClO2/c1-6(8)4-3-5-10-7(2)9/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyHXIPZKRJZCTXJT-ONEGZZNKSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds3

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

[(E)-4-chloropent-2-enyl] acetate (PubChem CID 12936430) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is [(E)-4-chloropent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-chloropent-2-enyl] acetate
PubChem CID12936430
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name[(E)-4-chloropent-2-enyl] acetate
SMILESCC(=O)OC/C=C/C(C)Cl
InChIInChI=1S/C7H11ClO2/c1-6(8)4-3-5-10-7(2)9/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyHXIPZKRJZCTXJT-ONEGZZNKSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
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 [(E)-4-chloropent-2-enyl] acetate 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 [(E)-4-chloropent-2-enyl] acetate?
The IUPAC name of [(E)-4-chloropent-2-enyl] acetate (CID 12936430) is [(E)-4-chloropent-2-enyl] acetate.
What is the SMILES notation for [(E)-4-chloropent-2-enyl] acetate?
The canonical SMILES for [(E)-4-chloropent-2-enyl] acetate is CC(=O)OC/C=C/C(C)Cl.
What is the InChIKey of [(E)-4-chloropent-2-enyl] acetate?
The InChIKey is HXIPZKRJZCTXJT-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-6(8)4-3-5-10-7(2)9/h3-4,6H,5H2,1-2H3/b4-3+.
What are the key properties of [(E)-4-chloropent-2-enyl] acetate?
[(E)-4-chloropent-2-enyl] acetate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-chloropent-2-enyl] acetate is sourced from PubChem (CID 12936430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).