2-(2-chloroethoxy)ethyl propanoate

C7H13ClO3 — CID 5092973

IUPAC2-(2-chloroethoxy)ethyl propanoate
SMILESCCC(=O)OCCOCCCl
InChIInChI=1S/C7H13ClO3/c1-2-7(9)11-6-5-10-4-3-8/h2-6H2,1H3
InChIKeyQOGJQJBROSHGFM-UHFFFAOYSA-N
MW180.63 g/mol
LogP1.20
Rot. Bonds6

About 2-(2-chloroethoxy)ethyl propanoate

2-(2-chloroethoxy)ethyl propanoate (PubChem CID 5092973) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is 2-(2-chloroethoxy)ethyl propanoate.

Molecular Properties

Compound Name2-(2-chloroethoxy)ethyl propanoate
PubChem CID5092973
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Name2-(2-chloroethoxy)ethyl propanoate
SMILESCCC(=O)OCCOCCCl
InChIInChI=1S/C7H13ClO3/c1-2-7(9)11-6-5-10-4-3-8/h2-6H2,1H3
InChIKeyQOGJQJBROSHGFM-UHFFFAOYSA-N
XLogP1.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethoxy)ethyl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
2-[2-(2-propoxyethoxy)ethoxy]ethyl propanoate
CID 87832523
2-chloroethyl 3-propanoyloxypropanoate
CID 173277422
2-(2,2,2-trifluoroethoxy)ethyl propanoate
CID 88537636
2-(2-chloroethoxy)ethyl methyl carbonate
CID 103970602
2-(2-propanoyloxyethoxy)acetic acid
CID 171607283
2-ethoxyethyl propanoate;2-methoxyethyl propanoate
CID 87828921
2-(2-chloroethoxy)ethyl N-methylcarbamate
CID 103970595
2-(2-butoxyethoxy)ethyl 2-chloroacetate
CID 13259947
4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate
CID 160907308
14-propanoyloxytetradecyl propanoate
CID 100931915
2-[6-(2-prop-2-enoyloxyethoxy)hexoxy]ethyl propanoate
CID 153320146

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)ethyl propanoate?
The IUPAC name of 2-(2-chloroethoxy)ethyl propanoate (CID 5092973) is 2-(2-chloroethoxy)ethyl propanoate.
What is the SMILES notation for 2-(2-chloroethoxy)ethyl propanoate?
The canonical SMILES for 2-(2-chloroethoxy)ethyl propanoate is CCC(=O)OCCOCCCl.
What is the InChIKey of 2-(2-chloroethoxy)ethyl propanoate?
The InChIKey is QOGJQJBROSHGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-2-7(9)11-6-5-10-4-3-8/h2-6H2,1H3.
What are the key properties of 2-(2-chloroethoxy)ethyl propanoate?
2-(2-chloroethoxy)ethyl propanoate has a molecular weight of 180.63 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)ethyl propanoate is sourced from PubChem (CID 5092973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).