6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane

C11H18BrIO2 — CID 162406402

IUPAC6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane
SMILESCC(C)=CCOC1OC(CBr)CCC1I
InChIInChI=1S/C11H18BrIO2/c1-8(2)5-6-14-11-10(13)4-3-9(7-12)15-11/h5,9-11H,3-4,6-7H2,1-2H3
InChIKeyVTXYIHFMGUSQOE-UHFFFAOYSA-N
MW389.07 g/mol
LogP3.67
Rot. Bonds4

About 6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane

6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane (PubChem CID 162406402) has the molecular formula C11H18BrIO2 and a molecular weight of 389.07 g/mol. Its IUPAC name is 6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane.

Molecular Properties

Compound Name6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane
PubChem CID162406402
Molecular FormulaC11H18BrIO2
Molecular Weight389.07 g/mol
Exact Mass387.95
IUPAC Name6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane
SMILESCC(C)=CCOC1OC(CBr)CCC1I
InChIInChI=1S/C11H18BrIO2/c1-8(2)5-6-14-11-10(13)4-3-9(7-12)15-11/h5,9-11H,3-4,6-7H2,1-2H3
InChIKeyVTXYIHFMGUSQOE-UHFFFAOYSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.07
LogP ≤ 53.67
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane?
The IUPAC name of 6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane (CID 162406402) is 6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane.
What is the SMILES notation for 6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane?
The canonical SMILES for 6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane is CC(C)=CCOC1OC(CBr)CCC1I.
What is the InChIKey of 6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane?
The InChIKey is VTXYIHFMGUSQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrIO2/c1-8(2)5-6-14-11-10(13)4-3-9(7-12)15-11/h5,9-11H,3-4,6-7H2,1-2H3.
What are the key properties of 6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane?
6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane has a molecular weight of 389.07 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-3-iodo-2-(3-methylbut-2-enoxy)oxane is sourced from PubChem (CID 162406402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).