6-iodo-2,2,5-trimethyl-1,4-dioxane

C7H13IO2 — CID 174262988

IUPAC6-iodo-2,2,5-trimethyl-1,4-dioxane
SMILESCC1OCC(C)(C)OC1I
InChIInChI=1S/C7H13IO2/c1-5-6(8)10-7(2,3)4-9-5/h5-6H,4H2,1-3H3
InChIKeyAPLWTMBYMNATHP-UHFFFAOYSA-N
MW256.08 g/mol
LogP1.96
Rot. Bonds

About 6-iodo-2,2,5-trimethyl-1,4-dioxane

6-iodo-2,2,5-trimethyl-1,4-dioxane (PubChem CID 174262988) has the molecular formula C7H13IO2 and a molecular weight of 256.08 g/mol. Its IUPAC name is 6-iodo-2,2,5-trimethyl-1,4-dioxane.

Molecular Properties

Compound Name6-iodo-2,2,5-trimethyl-1,4-dioxane
PubChem CID174262988
Molecular FormulaC7H13IO2
Molecular Weight256.08 g/mol
Exact Mass256.00
IUPAC Name6-iodo-2,2,5-trimethyl-1,4-dioxane
SMILESCC1OCC(C)(C)OC1I
InChIInChI=1S/C7H13IO2/c1-5-6(8)10-7(2,3)4-9-5/h5-6H,4H2,1-3H3
InChIKeyAPLWTMBYMNATHP-UHFFFAOYSA-N
XLogP1.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 51.96
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

4-iodo-5-methyl-1,3-dioxolane
CID 146660754
(2S)-4,4-dimethyl-2-pentan-3-yl-1,3-dioxolane
CID 134947588
(3R,4S)-2,4-dimethyloxolane-3,4-diol
CID 143327759
(1R,3R)-1,3,7-trimethyl-2,5-dioxabicyclo[2.2.1]heptane
CID 163539007
(5S,6S)-2,2,3,3,5,6-hexamethyl-1,4-dioxane
CID 59124579
(1R,9S)-3,7,8,9-tetramethyl-2,5-dioxatricyclo[5.2.0.01,4]nonane
CID 89076380
2,3,7,8-tetramethyl-1,4-dioxaspiro[4.4]nonane
CID 20769602
diiodovanadium;2,2-dimethyloxirane
CID 159184352
2,5-dimethyl-1,3-dioxan-5-amine
CID 55290612
2,4,5,5-tetramethylmorpholine
CID 130737621
2,4,4-trimethyl-3-phenyloxolane
CID 78139308
1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane
CID 23415185

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2,2,5-trimethyl-1,4-dioxane?
The IUPAC name of 6-iodo-2,2,5-trimethyl-1,4-dioxane (CID 174262988) is 6-iodo-2,2,5-trimethyl-1,4-dioxane.
What is the SMILES notation for 6-iodo-2,2,5-trimethyl-1,4-dioxane?
The canonical SMILES for 6-iodo-2,2,5-trimethyl-1,4-dioxane is CC1OCC(C)(C)OC1I.
What is the InChIKey of 6-iodo-2,2,5-trimethyl-1,4-dioxane?
The InChIKey is APLWTMBYMNATHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO2/c1-5-6(8)10-7(2,3)4-9-5/h5-6H,4H2,1-3H3.
What are the key properties of 6-iodo-2,2,5-trimethyl-1,4-dioxane?
6-iodo-2,2,5-trimethyl-1,4-dioxane has a molecular weight of 256.08 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2,2,5-trimethyl-1,4-dioxane is sourced from PubChem (CID 174262988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).