methyl 2,4,4-triiodobutanoate

C5H7I3O2 — CID 13086506

IUPACmethyl 2,4,4-triiodobutanoate
SMILESCOC(=O)C(I)CC(I)I
InChIInChI=1S/C5H7I3O2/c1-10-5(9)3(6)2-4(7)8/h3-4H,2H2,1H3
InChIKeyOCYQFNRTDMLBJV-UHFFFAOYSA-N
MW479.82 g/mol
LogP2.55
Rot. Bonds3

About methyl 2,4,4-triiodobutanoate

methyl 2,4,4-triiodobutanoate (PubChem CID 13086506) has the molecular formula C5H7I3O2 and a molecular weight of 479.82 g/mol. Its IUPAC name is methyl 2,4,4-triiodobutanoate.

Molecular Properties

Compound Namemethyl 2,4,4-triiodobutanoate
PubChem CID13086506
Molecular FormulaC5H7I3O2
Molecular Weight479.82 g/mol
Exact Mass479.76
IUPAC Namemethyl 2,4,4-triiodobutanoate
SMILESCOC(=O)C(I)CC(I)I
InChIInChI=1S/C5H7I3O2/c1-10-5(9)3(6)2-4(7)8/h3-4H,2H2,1H3
InChIKeyOCYQFNRTDMLBJV-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.82
LogP ≤ 52.55
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

methyl 3-acetyloxy-2-iodopropanoate
CID 86690416
methyl 2-iodo-2-sulfanylacetate
CID 140524293
dimethyl 2,4-bis(sulfanyl)pentanedioate
CID 59141618
methyl 2-iodo-3-(2-methoxyethylamino)propanoate
CID 103492044
methyl 3-(2-fluoroethylamino)-2-iodopropanoate
CID 103491977
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
methyl 3-(2,3-dimethylbutanoylamino)-2-iodopropanoate
CID 103493307
methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate
CID 103493657
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate
CID 153324206
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
methyl (2S)-3-hydroxy-2-(iodoamino)propanoate
CID 147455572

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,4-triiodobutanoate?
The IUPAC name of methyl 2,4,4-triiodobutanoate (CID 13086506) is methyl 2,4,4-triiodobutanoate.
What is the SMILES notation for methyl 2,4,4-triiodobutanoate?
The canonical SMILES for methyl 2,4,4-triiodobutanoate is COC(=O)C(I)CC(I)I.
What is the InChIKey of methyl 2,4,4-triiodobutanoate?
The InChIKey is OCYQFNRTDMLBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7I3O2/c1-10-5(9)3(6)2-4(7)8/h3-4H,2H2,1H3.
What are the key properties of methyl 2,4,4-triiodobutanoate?
methyl 2,4,4-triiodobutanoate has a molecular weight of 479.82 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,4-triiodobutanoate is sourced from PubChem (CID 13086506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).