methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate

C6H6Cl4O3 — CID 21331426

IUPACmethyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate
SMILESC=COC(Cl)(Cl)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C6H6Cl4O3/c1-3-13-6(9,10)5(7,8)4(11)12-2/h3H,1H2,2H3
InChIKeyLHZJPCANRIVFJR-UHFFFAOYSA-N
MW267.92 g/mol
LogP2.62
Rot. Bonds4

About methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate

methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate (PubChem CID 21331426) has the molecular formula C6H6Cl4O3 and a molecular weight of 267.92 g/mol. Its IUPAC name is methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate
PubChem CID21331426
Molecular FormulaC6H6Cl4O3
Molecular Weight267.92 g/mol
Exact Mass265.91
IUPAC Namemethyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate
SMILESC=COC(Cl)(Cl)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C6H6Cl4O3/c1-3-13-6(9,10)5(7,8)4(11)12-2/h3H,1H2,2H3
InChIKeyLHZJPCANRIVFJR-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.92
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate 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 methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate?
The IUPAC name of methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate (CID 21331426) is methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate.
What is the SMILES notation for methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate?
The canonical SMILES for methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate is C=COC(Cl)(Cl)C(Cl)(Cl)C(=O)OC.
What is the InChIKey of methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate?
The InChIKey is LHZJPCANRIVFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl4O3/c1-3-13-6(9,10)5(7,8)4(11)12-2/h3H,1H2,2H3.
What are the key properties of methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate?
methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate has a molecular weight of 267.92 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3-tetrachloro-3-ethenoxypropanoate is sourced from PubChem (CID 21331426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).