2,3,6-triiodohexane-1,1,1-triol

C6H11I3O3 — CID 118276139

IUPAC2,3,6-triiodohexane-1,1,1-triol
SMILESOC(O)(O)C(I)C(I)CCCI
InChIInChI=1S/C6H11I3O3/c7-3-1-2-4(8)5(9)6(10,11)12/h4-5,10-12H,1-3H2
InChIKeyRZSLMMHBAZNGCI-UHFFFAOYSA-N
MW511.86 g/mol
LogP1.44
Rot. Bonds5

About 2,3,6-triiodohexane-1,1,1-triol

2,3,6-triiodohexane-1,1,1-triol (PubChem CID 118276139) has the molecular formula C6H11I3O3 and a molecular weight of 511.86 g/mol. Its IUPAC name is 2,3,6-triiodohexane-1,1,1-triol.

Molecular Properties

Compound Name2,3,6-triiodohexane-1,1,1-triol
PubChem CID118276139
Molecular FormulaC6H11I3O3
Molecular Weight511.86 g/mol
Exact Mass511.78
IUPAC Name2,3,6-triiodohexane-1,1,1-triol
SMILESOC(O)(O)C(I)C(I)CCCI
InChIInChI=1S/C6H11I3O3/c7-3-1-2-4(8)5(9)6(10,11)12/h4-5,10-12H,1-3H2
InChIKeyRZSLMMHBAZNGCI-UHFFFAOYSA-N
XLogP1.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.86
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2,3,6-triiodohexane-1,1-diol
CID 118276244
3,4,9-triiodonon-1-ene-1,1-diol
CID 118275824
1,7-diiodooctane
CID 168864689
1,8-diiodononane
CID 168864675
(1R)-1,11-diiodoundecan-1-amine
CID 138602869
1,2,11-triiodoundecane
CID 19808234
2-iodononane-1,1,1-triol
CID 154405287
3,9-diiodonon-1-ene-1,1,2-triol
CID 118276205
1,11-diiodoundecane
CID 4060847
(2S)-8-iodooctan-2-ol
CID 139766789
2,3,4-triiodobutane-1,1-diol
CID 118276281
(3R)-3-fluoro-5-iodo-2-methylpentan-2-ol
CID 90154777

Frequently Asked Questions

What is the IUPAC name of 2,3,6-triiodohexane-1,1,1-triol?
The IUPAC name of 2,3,6-triiodohexane-1,1,1-triol (CID 118276139) is 2,3,6-triiodohexane-1,1,1-triol.
What is the SMILES notation for 2,3,6-triiodohexane-1,1,1-triol?
The canonical SMILES for 2,3,6-triiodohexane-1,1,1-triol is OC(O)(O)C(I)C(I)CCCI.
What is the InChIKey of 2,3,6-triiodohexane-1,1,1-triol?
The InChIKey is RZSLMMHBAZNGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11I3O3/c7-3-1-2-4(8)5(9)6(10,11)12/h4-5,10-12H,1-3H2.
What are the key properties of 2,3,6-triiodohexane-1,1,1-triol?
2,3,6-triiodohexane-1,1,1-triol has a molecular weight of 511.86 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-triiodohexane-1,1,1-triol is sourced from PubChem (CID 118276139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).