3,3,3-triiodopropanoic acid

C3H3I3O2 — CID 5196315

IUPAC3,3,3-triiodopropanoic acid
SMILESO=C(O)CC(I)(I)I
InChIInChI=1S/C3H3I3O2/c4-3(5,6)1-2(7)8/h1H2,(H,7,8)
InChIKeyPXNNIXWPYWAYOJ-UHFFFAOYSA-N
MW451.77 g/mol
LogP2.42
Rot. Bonds2

About 3,3,3-triiodopropanoic acid

3,3,3-triiodopropanoic acid (PubChem CID 5196315) has the molecular formula C3H3I3O2 and a molecular weight of 451.77 g/mol. Its IUPAC name is 3,3,3-triiodopropanoic acid.

Molecular Properties

Compound Name3,3,3-triiodopropanoic acid
PubChem CID5196315
Molecular FormulaC3H3I3O2
Molecular Weight451.77 g/mol
Exact Mass451.73
IUPAC Name3,3,3-triiodopropanoic acid
SMILESO=C(O)CC(I)(I)I
InChIInChI=1S/C3H3I3O2/c4-3(5,6)1-2(7)8/h1H2,(H,7,8)
InChIKeyPXNNIXWPYWAYOJ-UHFFFAOYSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.77
LogP ≤ 52.42
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 3,3,3-triiodopropanoic acid?
The IUPAC name of 3,3,3-triiodopropanoic acid (CID 5196315) is 3,3,3-triiodopropanoic acid.
What is the SMILES notation for 3,3,3-triiodopropanoic acid?
The canonical SMILES for 3,3,3-triiodopropanoic acid is O=C(O)CC(I)(I)I.
What is the InChIKey of 3,3,3-triiodopropanoic acid?
The InChIKey is PXNNIXWPYWAYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3I3O2/c4-3(5,6)1-2(7)8/h1H2,(H,7,8).
What are the key properties of 3,3,3-triiodopropanoic acid?
3,3,3-triiodopropanoic acid has a molecular weight of 451.77 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-triiodopropanoic acid is sourced from PubChem (CID 5196315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).