2,3,6-triiodohexane-1,1-diol

C6H11I3O2 — CID 118276244

IUPAC2,3,6-triiodohexane-1,1-diol
SMILESOC(O)C(I)C(I)CCCI
InChIInChI=1S/C6H11I3O2/c7-3-1-2-4(8)5(9)6(10)11/h4-6,10-11H,1-3H2
InChIKeyPNBMZCWYLFOZNJ-UHFFFAOYSA-N
MW495.86 g/mol
LogP2.12
Rot. Bonds5

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

2,3,6-triiodohexane-1,1-diol (PubChem CID 118276244) has the molecular formula C6H11I3O2 and a molecular weight of 495.86 g/mol. Its IUPAC name is 2,3,6-triiodohexane-1,1-diol.

Molecular Properties

Compound Name2,3,6-triiodohexane-1,1-diol
PubChem CID118276244
Molecular FormulaC6H11I3O2
Molecular Weight495.86 g/mol
Exact Mass495.79
IUPAC Name2,3,6-triiodohexane-1,1-diol
SMILESOC(O)C(I)C(I)CCCI
InChIInChI=1S/C6H11I3O2/c7-3-1-2-4(8)5(9)6(10)11/h4-6,10-11H,1-3H2
InChIKeyPNBMZCWYLFOZNJ-UHFFFAOYSA-N
XLogP2.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.86
LogP ≤ 52.12
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

2,3,4-triiodobutane-1,1-diol
CID 118276281
2,3,6-triiodohexane-1,1,1-triol
CID 118276139
1,1,2,3,4,6-hexaiodohexane
CID 18619067
3,4,9-triiodonon-1-ene-1,1-diol
CID 118275824
(2S)-8-iodooctan-2-ol
CID 139766789
(4R)-1-iodopentadecan-4-ol
CID 10021004
1,7-diiodooctane
CID 168864689
1,8-diiodononane
CID 168864675
(1R)-1,11-diiodoundecan-1-amine
CID 138602869
1,2,11-triiodoundecane
CID 19808234
3,9-diiodonon-1-ene-1,1,2-triol
CID 118276205
(2R)-4-iodobutan-2-ol
CID 13089080

Frequently Asked Questions

What is the IUPAC name of 2,3,6-triiodohexane-1,1-diol?
The IUPAC name of 2,3,6-triiodohexane-1,1-diol (CID 118276244) is 2,3,6-triiodohexane-1,1-diol.
What is the SMILES notation for 2,3,6-triiodohexane-1,1-diol?
The canonical SMILES for 2,3,6-triiodohexane-1,1-diol is OC(O)C(I)C(I)CCCI.
What is the InChIKey of 2,3,6-triiodohexane-1,1-diol?
The InChIKey is PNBMZCWYLFOZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11I3O2/c7-3-1-2-4(8)5(9)6(10)11/h4-6,10-11H,1-3H2.
What are the key properties of 2,3,6-triiodohexane-1,1-diol?
2,3,6-triiodohexane-1,1-diol has a molecular weight of 495.86 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-triiodohexane-1,1-diol is sourced from PubChem (CID 118276244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).