2,2-dibutyl-5-(iodomethyl)-1,3-dioxane

C13H25IO2 — CID 129239768

IUPAC2,2-dibutyl-5-(iodomethyl)-1,3-dioxane
SMILESCCCCC1(CCCC)OCC(CI)CO1
InChIInChI=1S/C13H25IO2/c1-3-5-7-13(8-6-4-2)15-10-12(9-14)11-16-13/h12H,3-11H2,1-2H3
InChIKeyBVWOOSVFCWELPO-UHFFFAOYSA-N
MW340.25 g/mol
LogP4.16
Rot. Bonds7

About 2,2-dibutyl-5-(iodomethyl)-1,3-dioxane

2,2-dibutyl-5-(iodomethyl)-1,3-dioxane (PubChem CID 129239768) has the molecular formula C13H25IO2 and a molecular weight of 340.25 g/mol. Its IUPAC name is 2,2-dibutyl-5-(iodomethyl)-1,3-dioxane.

Molecular Properties

Compound Name2,2-dibutyl-5-(iodomethyl)-1,3-dioxane
PubChem CID129239768
Molecular FormulaC13H25IO2
Molecular Weight340.25 g/mol
Exact Mass340.09
IUPAC Name2,2-dibutyl-5-(iodomethyl)-1,3-dioxane
SMILESCCCCC1(CCCC)OCC(CI)CO1
InChIInChI=1S/C13H25IO2/c1-3-5-7-13(8-6-4-2)15-10-12(9-14)11-16-13/h12H,3-11H2,1-2H3
InChIKeyBVWOOSVFCWELPO-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-5-(iodomethyl)-1,3-dioxane?
The IUPAC name of 2,2-dibutyl-5-(iodomethyl)-1,3-dioxane (CID 129239768) is 2,2-dibutyl-5-(iodomethyl)-1,3-dioxane.
What is the SMILES notation for 2,2-dibutyl-5-(iodomethyl)-1,3-dioxane?
The canonical SMILES for 2,2-dibutyl-5-(iodomethyl)-1,3-dioxane is CCCCC1(CCCC)OCC(CI)CO1.
What is the InChIKey of 2,2-dibutyl-5-(iodomethyl)-1,3-dioxane?
The InChIKey is BVWOOSVFCWELPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IO2/c1-3-5-7-13(8-6-4-2)15-10-12(9-14)11-16-13/h12H,3-11H2,1-2H3.
What are the key properties of 2,2-dibutyl-5-(iodomethyl)-1,3-dioxane?
2,2-dibutyl-5-(iodomethyl)-1,3-dioxane has a molecular weight of 340.25 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-5-(iodomethyl)-1,3-dioxane is sourced from PubChem (CID 129239768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).