2-iodobutanedioic acid

C4H5IO4 — CID 21453258

IUPAC2-iodobutanedioic acid
SMILESO=C(O)CC(I)C(=O)O
InChIInChI=1S/C4H5IO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)
InChIKeyTVXYDMHGNLZNAI-UHFFFAOYSA-N
MW243.98 g/mol
LogP0.35
Rot. Bonds3

About 2-iodobutanedioic acid

2-iodobutanedioic acid (PubChem CID 21453258) has the molecular formula C4H5IO4 and a molecular weight of 243.98 g/mol. Its IUPAC name is 2-iodobutanedioic acid.

Molecular Properties

Compound Name2-iodobutanedioic acid
PubChem CID21453258
Molecular FormulaC4H5IO4
Molecular Weight243.98 g/mol
Exact Mass243.92
IUPAC Name2-iodobutanedioic acid
SMILESO=C(O)CC(I)C(=O)O
InChIInChI=1S/C4H5IO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)
InChIKeyTVXYDMHGNLZNAI-UHFFFAOYSA-N
XLogP0.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.98
LogP ≤ 50.35
H-Bond Donors ≤ 52
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

2-iodotetradecanedioic acid
CID 87580198
magnesium;(2S)-2-aminobutanedioic acid;hydride;zinc
CID 174993846
4,4,4-trifluoro-2-iodobutanoic acid
CID 19436674
2-(1-iodoethylamino)butanedioic acid
CID 155084761
2-phosphanylbutanedioic acid
CID 19911180
(2R)-2-bromobutanedioic acid
CID 6995506
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
cobalt;2-hydroxybutanedioic acid
CID 87544145
2-hydroxybutanedioic acid;iron
CID 174146167
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229

Frequently Asked Questions

What is the IUPAC name of 2-iodobutanedioic acid?
The IUPAC name of 2-iodobutanedioic acid (CID 21453258) is 2-iodobutanedioic acid.
What is the SMILES notation for 2-iodobutanedioic acid?
The canonical SMILES for 2-iodobutanedioic acid is O=C(O)CC(I)C(=O)O.
What is the InChIKey of 2-iodobutanedioic acid?
The InChIKey is TVXYDMHGNLZNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5IO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-iodobutanedioic acid?
2-iodobutanedioic acid has a molecular weight of 243.98 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodobutanedioic acid is sourced from PubChem (CID 21453258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).