ethyl 2-iodopropanoate

C5H9IO2 — CID 10922254

IUPACethyl 2-iodopropanoate
SMILESCCOC(=O)C(C)I
InChIInChI=1S/C5H9IO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
InChIKeyAVMMXNKUHBWIMU-UHFFFAOYSA-N
MW228.03 g/mol
LogP1.37
Rot. Bonds2

About ethyl 2-iodopropanoate

ethyl 2-iodopropanoate (PubChem CID 10922254) has the molecular formula C5H9IO2 and a molecular weight of 228.03 g/mol. Its IUPAC name is ethyl 2-iodopropanoate.

Molecular Properties

Compound Nameethyl 2-iodopropanoate
PubChem CID10922254
Molecular FormulaC5H9IO2
Molecular Weight228.03 g/mol
Exact Mass227.96
IUPAC Nameethyl 2-iodopropanoate
SMILESCCOC(=O)C(C)I
InChIInChI=1S/C5H9IO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
InChIKeyAVMMXNKUHBWIMU-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodopropanoate?
The IUPAC name of ethyl 2-iodopropanoate (CID 10922254) is ethyl 2-iodopropanoate.
What is the SMILES notation for ethyl 2-iodopropanoate?
The canonical SMILES for ethyl 2-iodopropanoate is CCOC(=O)C(C)I.
What is the InChIKey of ethyl 2-iodopropanoate?
The InChIKey is AVMMXNKUHBWIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-iodopropanoate?
ethyl 2-iodopropanoate has a molecular weight of 228.03 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodopropanoate is sourced from PubChem (CID 10922254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).