but-3-enyl 2-chloropropanoate

C7H11ClO2 — CID 523724

IUPACbut-3-enyl 2-chloropropanoate
SMILESC=CCCOC(=O)C(C)Cl
InChIInChI=1S/C7H11ClO2/c1-3-4-5-10-7(9)6(2)8/h3,6H,1,4-5H2,2H3
InChIKeyVZLFFQDRAJPQON-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds4

About but-3-enyl 2-chloropropanoate

but-3-enyl 2-chloropropanoate (PubChem CID 523724) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is but-3-enyl 2-chloropropanoate.

Molecular Properties

Compound Namebut-3-enyl 2-chloropropanoate
PubChem CID523724
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Namebut-3-enyl 2-chloropropanoate
SMILESC=CCCOC(=O)C(C)Cl
InChIInChI=1S/C7H11ClO2/c1-3-4-5-10-7(9)6(2)8/h3,6H,1,4-5H2,2H3
InChIKeyVZLFFQDRAJPQON-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze but-3-enyl 2-chloropropanoate 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 but-3-enyl 2-chloropropanoate?
The IUPAC name of but-3-enyl 2-chloropropanoate (CID 523724) is but-3-enyl 2-chloropropanoate.
What is the SMILES notation for but-3-enyl 2-chloropropanoate?
The canonical SMILES for but-3-enyl 2-chloropropanoate is C=CCCOC(=O)C(C)Cl.
What is the InChIKey of but-3-enyl 2-chloropropanoate?
The InChIKey is VZLFFQDRAJPQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-3-4-5-10-7(9)6(2)8/h3,6H,1,4-5H2,2H3.
What are the key properties of but-3-enyl 2-chloropropanoate?
but-3-enyl 2-chloropropanoate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-chloropropanoate is sourced from PubChem (CID 523724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).