ethyl 3-iodopropanoate

C5H9IO2 — CID 10911297

IUPACethyl 3-iodopropanoate
SMILESCCOC(=O)CCI
InChIInChI=1S/C5H9IO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
InChIKeyKZTNQOAFISZIEI-UHFFFAOYSA-N
MW228.03 g/mol
LogP1.37
Rot. Bonds3

About ethyl 3-iodopropanoate

ethyl 3-iodopropanoate (PubChem CID 10911297) has the molecular formula C5H9IO2 and a molecular weight of 228.03 g/mol. Its IUPAC name is ethyl 3-iodopropanoate.

Molecular Properties

Compound Nameethyl 3-iodopropanoate
PubChem CID10911297
Molecular FormulaC5H9IO2
Molecular Weight228.03 g/mol
Exact Mass227.96
IUPAC Nameethyl 3-iodopropanoate
SMILESCCOC(=O)CCI
InChIInChI=1S/C5H9IO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
InChIKeyKZTNQOAFISZIEI-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.03
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethyl-7-iodoheptanoate
CID 54154836
ethyl 6-iodohexanoate
CID 10880140
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
butyl 3-iodopropanoate
CID 21163188
diethyl icosanedioate
CID 5058538
ethyl 3-hydroxypropanoate
CID 160663371
ethyl 3-sulfanylpropanoate
CID 21625
CID 135037216
CID 135037216
CID 88852626
CID 88852626
4-O-ethyl 1-O-methyl butanedioate
CID 522068

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodopropanoate?
The IUPAC name of ethyl 3-iodopropanoate (CID 10911297) is ethyl 3-iodopropanoate.
What is the SMILES notation for ethyl 3-iodopropanoate?
The canonical SMILES for ethyl 3-iodopropanoate is CCOC(=O)CCI.
What is the InChIKey of ethyl 3-iodopropanoate?
The InChIKey is KZTNQOAFISZIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3.
What are the key properties of ethyl 3-iodopropanoate?
ethyl 3-iodopropanoate has a molecular weight of 228.03 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodopropanoate is sourced from PubChem (CID 10911297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).