3,3-diiodopropanoic acid

C3H4I2O2 — CID 18005887

IUPAC3,3-diiodopropanoic acid
SMILESO=C(O)CC(I)I
InChIInChI=1S/C3H4I2O2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7)
InChIKeyZLYHVJXDFGITSK-UHFFFAOYSA-N
MW325.87 g/mol
LogP1.66
Rot. Bonds2

About 3,3-diiodopropanoic acid

3,3-diiodopropanoic acid (PubChem CID 18005887) has the molecular formula C3H4I2O2 and a molecular weight of 325.87 g/mol. Its IUPAC name is 3,3-diiodopropanoic acid.

Molecular Properties

Compound Name3,3-diiodopropanoic acid
PubChem CID18005887
Molecular FormulaC3H4I2O2
Molecular Weight325.87 g/mol
Exact Mass325.83
IUPAC Name3,3-diiodopropanoic acid
SMILESO=C(O)CC(I)I
InChIInChI=1S/C3H4I2O2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7)
InChIKeyZLYHVJXDFGITSK-UHFFFAOYSA-N
XLogP1.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3,3-diiodopropanoic acid?
The IUPAC name of 3,3-diiodopropanoic acid (CID 18005887) is 3,3-diiodopropanoic acid.
What is the SMILES notation for 3,3-diiodopropanoic acid?
The canonical SMILES for 3,3-diiodopropanoic acid is O=C(O)CC(I)I.
What is the InChIKey of 3,3-diiodopropanoic acid?
The InChIKey is ZLYHVJXDFGITSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4I2O2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7).
What are the key properties of 3,3-diiodopropanoic acid?
3,3-diiodopropanoic acid has a molecular weight of 325.87 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diiodopropanoic acid is sourced from PubChem (CID 18005887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).