2,3,4-triiodobutane-1,1-diol

C4H7I3O2 — CID 118276281

IUPAC2,3,4-triiodobutane-1,1-diol
SMILESOC(O)C(I)C(I)CI
InChIInChI=1S/C4H7I3O2/c5-1-2(6)3(7)4(8)9/h2-4,8-9H,1H2
InChIKeyRVBHTHUTEPOBRT-UHFFFAOYSA-N
MW467.81 g/mol
LogP1.34
Rot. Bonds3

About 2,3,4-triiodobutane-1,1-diol

2,3,4-triiodobutane-1,1-diol (PubChem CID 118276281) has the molecular formula C4H7I3O2 and a molecular weight of 467.81 g/mol. Its IUPAC name is 2,3,4-triiodobutane-1,1-diol.

Molecular Properties

Compound Name2,3,4-triiodobutane-1,1-diol
PubChem CID118276281
Molecular FormulaC4H7I3O2
Molecular Weight467.81 g/mol
Exact Mass467.76
IUPAC Name2,3,4-triiodobutane-1,1-diol
SMILESOC(O)C(I)C(I)CI
InChIInChI=1S/C4H7I3O2/c5-1-2(6)3(7)4(8)9/h2-4,8-9H,1H2
InChIKeyRVBHTHUTEPOBRT-UHFFFAOYSA-N
XLogP1.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.81
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5,6,7-heptaiodoheptane
CID 89317363
2,3,6-triiodohexane-1,1-diol
CID 118276244
1,2-diiodooctan-3-ol
CID 18921153
1,1,2-triiodoethane
CID 15250470
1,6-diiodohexane-2,3,4,5-tetrol
CID 27282
2,3-diiodopropan-1-ol
CID 23319843
2,3-diiodobutane-1,4-diol
CID 134177181
1,2-diiodoethane-1,2-diol
CID 154486682
1,2-diiodooctan-4-ol
CID 18920920
(2R,3S)-1-iodobutane-2,3-diol
CID 134856288
1-iodoethanol;propane-1,2,3-triol
CID 175431347
1-iododecan-2-ol
CID 10957011

Frequently Asked Questions

What is the IUPAC name of 2,3,4-triiodobutane-1,1-diol?
The IUPAC name of 2,3,4-triiodobutane-1,1-diol (CID 118276281) is 2,3,4-triiodobutane-1,1-diol.
What is the SMILES notation for 2,3,4-triiodobutane-1,1-diol?
The canonical SMILES for 2,3,4-triiodobutane-1,1-diol is OC(O)C(I)C(I)CI.
What is the InChIKey of 2,3,4-triiodobutane-1,1-diol?
The InChIKey is RVBHTHUTEPOBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7I3O2/c5-1-2(6)3(7)4(8)9/h2-4,8-9H,1H2.
What are the key properties of 2,3,4-triiodobutane-1,1-diol?
2,3,4-triiodobutane-1,1-diol has a molecular weight of 467.81 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triiodobutane-1,1-diol is sourced from PubChem (CID 118276281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).