ethyl 3-chloro-2-ethoxypropanoate

C7H13ClO3 — CID 174403897

IUPACethyl 3-chloro-2-ethoxypropanoate
SMILESCCOC(=O)C(CCl)OCC
InChIInChI=1S/C7H13ClO3/c1-3-10-6(5-8)7(9)11-4-2/h6H,3-5H2,1-2H3
InChIKeyNAKRYMWWSZVMKS-UHFFFAOYSA-N
MW180.63 g/mol
LogP1.19
Rot. Bonds5

About ethyl 3-chloro-2-ethoxypropanoate

ethyl 3-chloro-2-ethoxypropanoate (PubChem CID 174403897) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is ethyl 3-chloro-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-ethoxypropanoate
PubChem CID174403897
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Nameethyl 3-chloro-2-ethoxypropanoate
SMILESCCOC(=O)C(CCl)OCC
InChIInChI=1S/C7H13ClO3/c1-3-10-6(5-8)7(9)11-4-2/h6H,3-5H2,1-2H3
InChIKeyNAKRYMWWSZVMKS-UHFFFAOYSA-N
XLogP1.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-ethoxypropanoate?
The IUPAC name of ethyl 3-chloro-2-ethoxypropanoate (CID 174403897) is ethyl 3-chloro-2-ethoxypropanoate.
What is the SMILES notation for ethyl 3-chloro-2-ethoxypropanoate?
The canonical SMILES for ethyl 3-chloro-2-ethoxypropanoate is CCOC(=O)C(CCl)OCC.
What is the InChIKey of ethyl 3-chloro-2-ethoxypropanoate?
The InChIKey is NAKRYMWWSZVMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-3-10-6(5-8)7(9)11-4-2/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 3-chloro-2-ethoxypropanoate?
ethyl 3-chloro-2-ethoxypropanoate has a molecular weight of 180.63 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-ethoxypropanoate is sourced from PubChem (CID 174403897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).