5-tert-butyl-2-(2-iodopropan-2-yl)oxane

C12H23IO — CID 170244276

IUPAC5-tert-butyl-2-(2-iodopropan-2-yl)oxane
SMILESCC(C)(C)C1CCC(C(C)(C)I)OC1
InChIInChI=1S/C12H23IO/c1-11(2,3)9-6-7-10(14-8-9)12(4,5)13/h9-10H,6-8H2,1-5H3
InChIKeyXYSCTJVOJRFFID-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.04
Rot. Bonds1

About 5-tert-butyl-2-(2-iodopropan-2-yl)oxane

5-tert-butyl-2-(2-iodopropan-2-yl)oxane (PubChem CID 170244276) has the molecular formula C12H23IO and a molecular weight of 310.22 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-iodopropan-2-yl)oxane.

Molecular Properties

Compound Name5-tert-butyl-2-(2-iodopropan-2-yl)oxane
PubChem CID170244276
Molecular FormulaC12H23IO
Molecular Weight310.22 g/mol
Exact Mass310.08
IUPAC Name5-tert-butyl-2-(2-iodopropan-2-yl)oxane
SMILESCC(C)(C)C1CCC(C(C)(C)I)OC1
InChIInChI=1S/C12H23IO/c1-11(2,3)9-6-7-10(14-8-9)12(4,5)13/h9-10H,6-8H2,1-5H3
InChIKeyXYSCTJVOJRFFID-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-tert-butyl-2-(2-iodopropan-2-yl)oxane?
The IUPAC name of 5-tert-butyl-2-(2-iodopropan-2-yl)oxane (CID 170244276) is 5-tert-butyl-2-(2-iodopropan-2-yl)oxane.
What is the SMILES notation for 5-tert-butyl-2-(2-iodopropan-2-yl)oxane?
The canonical SMILES for 5-tert-butyl-2-(2-iodopropan-2-yl)oxane is CC(C)(C)C1CCC(C(C)(C)I)OC1.
What is the InChIKey of 5-tert-butyl-2-(2-iodopropan-2-yl)oxane?
The InChIKey is XYSCTJVOJRFFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23IO/c1-11(2,3)9-6-7-10(14-8-9)12(4,5)13/h9-10H,6-8H2,1-5H3.
What are the key properties of 5-tert-butyl-2-(2-iodopropan-2-yl)oxane?
5-tert-butyl-2-(2-iodopropan-2-yl)oxane has a molecular weight of 310.22 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-iodopropan-2-yl)oxane is sourced from PubChem (CID 170244276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).