3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane

C14H25IO2 — CID 102607660

IUPAC3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane
SMILESCC(C)(C)C1CCC(CI)(OC2COC2)CC1
InChIInChI=1S/C14H25IO2/c1-13(2,3)11-4-6-14(10-15,7-5-11)17-12-8-16-9-12/h11-12H,4-10H2,1-3H3
InChIKeyQMGIERBQSDULJL-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.81
Rot. Bonds3

About 3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane

3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane (PubChem CID 102607660) has the molecular formula C14H25IO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane.

Molecular Properties

Compound Name3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane
PubChem CID102607660
Molecular FormulaC14H25IO2
Molecular Weight352.26 g/mol
Exact Mass352.09
IUPAC Name3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane
SMILESCC(C)(C)C1CCC(CI)(OC2COC2)CC1
InChIInChI=1S/C14H25IO2/c1-13(2,3)11-4-6-14(10-15,7-5-11)17-12-8-16-9-12/h11-12H,4-10H2,1-3H3
InChIKeyQMGIERBQSDULJL-UHFFFAOYSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.81
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 3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane?
The IUPAC name of 3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane (CID 102607660) is 3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane.
What is the SMILES notation for 3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane?
The canonical SMILES for 3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane is CC(C)(C)C1CCC(CI)(OC2COC2)CC1.
What is the InChIKey of 3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane?
The InChIKey is QMGIERBQSDULJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25IO2/c1-13(2,3)11-4-6-14(10-15,7-5-11)17-12-8-16-9-12/h11-12H,4-10H2,1-3H3.
What are the key properties of 3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane?
3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane has a molecular weight of 352.26 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane is sourced from PubChem (CID 102607660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).