ethyl 2-(2-chloroethoxy)propanoate

C7H13ClO3 — CID 19349346

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

About ethyl 2-(2-chloroethoxy)propanoate

ethyl 2-(2-chloroethoxy)propanoate (PubChem CID 19349346) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is ethyl 2-(2-chloroethoxy)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-chloroethoxy)propanoate
PubChem CID19349346
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Nameethyl 2-(2-chloroethoxy)propanoate
SMILESCCOC(=O)C(C)OCCCl
InChIInChI=1S/C7H13ClO3/c1-3-10-7(9)6(2)11-5-4-8/h6H,3-5H2,1-2H3
InChIKeyLPICKVRTXDYZBC-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 2-(2-chloroethoxy)propanoate?
The IUPAC name of ethyl 2-(2-chloroethoxy)propanoate (CID 19349346) is ethyl 2-(2-chloroethoxy)propanoate.
What is the SMILES notation for ethyl 2-(2-chloroethoxy)propanoate?
The canonical SMILES for ethyl 2-(2-chloroethoxy)propanoate is CCOC(=O)C(C)OCCCl.
What is the InChIKey of ethyl 2-(2-chloroethoxy)propanoate?
The InChIKey is LPICKVRTXDYZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-3-10-7(9)6(2)11-5-4-8/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(2-chloroethoxy)propanoate?
ethyl 2-(2-chloroethoxy)propanoate 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 2-(2-chloroethoxy)propanoate is sourced from PubChem (CID 19349346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).