methyl 3-chloro-2-ethoxypropanoate

C6H11ClO3 — CID 55301532

IUPACmethyl 3-chloro-2-ethoxypropanoate
SMILESCCOC(CCl)C(=O)OC
InChIInChI=1S/C6H11ClO3/c1-3-10-5(4-7)6(8)9-2/h5H,3-4H2,1-2H3
InChIKeyRDFDDSZBQMXBIF-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.80
Rot. Bonds4

About methyl 3-chloro-2-ethoxypropanoate

methyl 3-chloro-2-ethoxypropanoate (PubChem CID 55301532) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is methyl 3-chloro-2-ethoxypropanoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-ethoxypropanoate
PubChem CID55301532
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Namemethyl 3-chloro-2-ethoxypropanoate
SMILESCCOC(CCl)C(=O)OC
InChIInChI=1S/C6H11ClO3/c1-3-10-5(4-7)6(8)9-2/h5H,3-4H2,1-2H3
InChIKeyRDFDDSZBQMXBIF-UHFFFAOYSA-N
XLogP0.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 3-chloro-2-ethoxypropanoate 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 3-chloro-2-ethoxypropanoate?
The IUPAC name of methyl 3-chloro-2-ethoxypropanoate (CID 55301532) is methyl 3-chloro-2-ethoxypropanoate.
What is the SMILES notation for methyl 3-chloro-2-ethoxypropanoate?
The canonical SMILES for methyl 3-chloro-2-ethoxypropanoate is CCOC(CCl)C(=O)OC.
What is the InChIKey of methyl 3-chloro-2-ethoxypropanoate?
The InChIKey is RDFDDSZBQMXBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-3-10-5(4-7)6(8)9-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 3-chloro-2-ethoxypropanoate?
methyl 3-chloro-2-ethoxypropanoate has a molecular weight of 166.60 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-ethoxypropanoate is sourced from PubChem (CID 55301532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).