prop-2-enyl 2,2-dichloropropanoate

C6H8Cl2O2 — CID 15270514

IUPACprop-2-enyl 2,2-dichloropropanoate
SMILESC=CCOC(=O)C(C)(Cl)Cl
InChIInChI=1S/C6H8Cl2O2/c1-3-4-10-5(9)6(2,7)8/h3H,1,4H2,2H3
InChIKeyJPYLXDRNXUWCMB-UHFFFAOYSA-N
MW183.03 g/mol
LogP1.91
Rot. Bonds3

About prop-2-enyl 2,2-dichloropropanoate

prop-2-enyl 2,2-dichloropropanoate (PubChem CID 15270514) has the molecular formula C6H8Cl2O2 and a molecular weight of 183.03 g/mol. Its IUPAC name is prop-2-enyl 2,2-dichloropropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2,2-dichloropropanoate
PubChem CID15270514
Molecular FormulaC6H8Cl2O2
Molecular Weight183.03 g/mol
Exact Mass181.99
IUPAC Nameprop-2-enyl 2,2-dichloropropanoate
SMILESC=CCOC(=O)C(C)(Cl)Cl
InChIInChI=1S/C6H8Cl2O2/c1-3-4-10-5(9)6(2,7)8/h3H,1,4H2,2H3
InChIKeyJPYLXDRNXUWCMB-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.03
LogP ≤ 51.91
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 prop-2-enyl 2,2-dichloropropanoate 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 prop-2-enyl 2,2-dichloropropanoate?
The IUPAC name of prop-2-enyl 2,2-dichloropropanoate (CID 15270514) is prop-2-enyl 2,2-dichloropropanoate.
What is the SMILES notation for prop-2-enyl 2,2-dichloropropanoate?
The canonical SMILES for prop-2-enyl 2,2-dichloropropanoate is C=CCOC(=O)C(C)(Cl)Cl.
What is the InChIKey of prop-2-enyl 2,2-dichloropropanoate?
The InChIKey is JPYLXDRNXUWCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O2/c1-3-4-10-5(9)6(2,7)8/h3H,1,4H2,2H3.
What are the key properties of prop-2-enyl 2,2-dichloropropanoate?
prop-2-enyl 2,2-dichloropropanoate has a molecular weight of 183.03 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2-dichloropropanoate is sourced from PubChem (CID 15270514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).