iodo 3-iodopropanoate

C3H4I2O2 — CID 57144880

IUPACiodo 3-iodopropanoate
SMILESO=C(CCI)OI
InChIInChI=1S/C3H4I2O2/c4-2-1-3(6)7-5/h1-2H2
InChIKeyDOBJVWVVEONGGH-UHFFFAOYSA-N
MW325.87 g/mol
LogP1.70
Rot. Bonds2

About iodo 3-iodopropanoate

iodo 3-iodopropanoate (PubChem CID 57144880) has the molecular formula C3H4I2O2 and a molecular weight of 325.87 g/mol. Its IUPAC name is iodo 3-iodopropanoate.

Molecular Properties

Compound Nameiodo 3-iodopropanoate
PubChem CID57144880
Molecular FormulaC3H4I2O2
Molecular Weight325.87 g/mol
Exact Mass325.83
IUPAC Nameiodo 3-iodopropanoate
SMILESO=C(CCI)OI
InChIInChI=1S/C3H4I2O2/c4-2-1-3(6)7-5/h1-2H2
InChIKeyDOBJVWVVEONGGH-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 51.70
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 3-iodopropanoate
CID 10911297
iodo 2-sulfanylacetate
CID 88672332
butyl 3-iodopropanoate
CID 21163188
1-O-(2-hydroxyethyl) 4-O-iodo butanedioate
CID 126722615
hexan-3-yl 3-iodopropanoate
CID 121429212
2-methylpentan-2-yl 3-iodopropanoate
CID 121429219
(1-methylcyclohexyl) 3-iodopropanoate
CID 134285867
sodium iodo carbonate
CID 174948580
(3-iodooxy-3-oxopropanoyl)oxyboronic acid
CID 174913942
ethyl 4-ethyl-7-iodoheptanoate
CID 54154836
4-iodo-2-oxobutanal
CID 123923901
6-iodohexaneperoxoic acid
CID 87969100

Frequently Asked Questions

What is the IUPAC name of iodo 3-iodopropanoate?
The IUPAC name of iodo 3-iodopropanoate (CID 57144880) is iodo 3-iodopropanoate.
What is the SMILES notation for iodo 3-iodopropanoate?
The canonical SMILES for iodo 3-iodopropanoate is O=C(CCI)OI.
What is the InChIKey of iodo 3-iodopropanoate?
The InChIKey is DOBJVWVVEONGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4I2O2/c4-2-1-3(6)7-5/h1-2H2.
What are the key properties of iodo 3-iodopropanoate?
iodo 3-iodopropanoate has a molecular weight of 325.87 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 3-iodopropanoate is sourced from PubChem (CID 57144880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).