prop-1-enyl 2-chloro-2-methoxyacetate

C6H9ClO3 — CID 139826746

IUPACprop-1-enyl 2-chloro-2-methoxyacetate
SMILESCC=COC(=O)C(Cl)OC
InChIInChI=1S/C6H9ClO3/c1-3-4-10-6(8)5(7)9-2/h3-5H,1-2H3
InChIKeyTZGGVNREIMCJSA-UHFFFAOYSA-N
MW164.59 g/mol
LogP1.27
Rot. Bonds3

About prop-1-enyl 2-chloro-2-methoxyacetate

prop-1-enyl 2-chloro-2-methoxyacetate (PubChem CID 139826746) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is prop-1-enyl 2-chloro-2-methoxyacetate.

Molecular Properties

Compound Nameprop-1-enyl 2-chloro-2-methoxyacetate
PubChem CID139826746
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Nameprop-1-enyl 2-chloro-2-methoxyacetate
SMILESCC=COC(=O)C(Cl)OC
InChIInChI=1S/C6H9ClO3/c1-3-4-10-6(8)5(7)9-2/h3-5H,1-2H3
InChIKeyTZGGVNREIMCJSA-UHFFFAOYSA-N
XLogP1.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 51.27
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-enyl 2-chloro-2-methoxyacetate?
The IUPAC name of prop-1-enyl 2-chloro-2-methoxyacetate (CID 139826746) is prop-1-enyl 2-chloro-2-methoxyacetate.
What is the SMILES notation for prop-1-enyl 2-chloro-2-methoxyacetate?
The canonical SMILES for prop-1-enyl 2-chloro-2-methoxyacetate is CC=COC(=O)C(Cl)OC.
What is the InChIKey of prop-1-enyl 2-chloro-2-methoxyacetate?
The InChIKey is TZGGVNREIMCJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-3-4-10-6(8)5(7)9-2/h3-5H,1-2H3.
What are the key properties of prop-1-enyl 2-chloro-2-methoxyacetate?
prop-1-enyl 2-chloro-2-methoxyacetate has a molecular weight of 164.59 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl 2-chloro-2-methoxyacetate is sourced from PubChem (CID 139826746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).