3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane

C12H23IO3 — CID 15275207

IUPAC3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane
SMILESCCCCCCCC1OCC(C)(CI)OO1
InChIInChI=1S/C12H23IO3/c1-3-4-5-6-7-8-11-14-10-12(2,9-13)16-15-11/h11H,3-10H2,1-2H3
InChIKeyAVIKONYJBATLLA-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.85
Rot. Bonds7

About 3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane

3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane (PubChem CID 15275207) has the molecular formula C12H23IO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is 3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane.

Molecular Properties

Compound Name3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane
PubChem CID15275207
Molecular FormulaC12H23IO3
Molecular Weight342.22 g/mol
Exact Mass342.07
IUPAC Name3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane
SMILESCCCCCCCC1OCC(C)(CI)OO1
InChIInChI=1S/C12H23IO3/c1-3-4-5-6-7-8-11-14-10-12(2,9-13)16-15-11/h11H,3-10H2,1-2H3
InChIKeyAVIKONYJBATLLA-UHFFFAOYSA-N
XLogP3.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane
CID 11255336
2-hexyl-5-methyl-1,3-dioxane-5-carboxylic acid
CID 3477078
3,6-diheptyl-1,2,4,5-tetraoxane
CID 10708512
sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate
CID 102005938
(3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol
CID 155439167
2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-tetradecyloxirane
CID 23741
5-dodecyltetraoxolane
CID 175434452

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane?
The IUPAC name of 3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane (CID 15275207) is 3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane.
What is the SMILES notation for 3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane?
The canonical SMILES for 3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane is CCCCCCCC1OCC(C)(CI)OO1.
What is the InChIKey of 3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane?
The InChIKey is AVIKONYJBATLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23IO3/c1-3-4-5-6-7-8-11-14-10-12(2,9-13)16-15-11/h11H,3-10H2,1-2H3.
What are the key properties of 3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane?
3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane has a molecular weight of 342.22 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane is sourced from PubChem (CID 15275207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).