3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane

C13H23IO2 — CID 102607671

IUPAC3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane
SMILESCCCC1CCC(CI)(OC2COC2)CC1
InChIInChI=1S/C13H23IO2/c1-2-3-11-4-6-13(10-14,7-5-11)16-12-8-15-9-12/h11-12H,2-10H2,1H3
InChIKeyHLJNDCKRHYCDAA-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.57
Rot. Bonds5

About 3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane

3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane (PubChem CID 102607671) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane.

Molecular Properties

Compound Name3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane
PubChem CID102607671
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane
SMILESCCCC1CCC(CI)(OC2COC2)CC1
InChIInChI=1S/C13H23IO2/c1-2-3-11-4-6-13(10-14,7-5-11)16-12-8-15-9-12/h11-12H,2-10H2,1H3
InChIKeyHLJNDCKRHYCDAA-UHFFFAOYSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.57
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-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane?
The IUPAC name of 3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane (CID 102607671) is 3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane.
What is the SMILES notation for 3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane?
The canonical SMILES for 3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane is CCCC1CCC(CI)(OC2COC2)CC1.
What is the InChIKey of 3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane?
The InChIKey is HLJNDCKRHYCDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO2/c1-2-3-11-4-6-13(10-14,7-5-11)16-12-8-15-9-12/h11-12H,2-10H2,1H3.
What are the key properties of 3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane?
3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane has a molecular weight of 338.23 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(iodomethyl)-4-propylcyclohexyl]oxyoxetane is sourced from PubChem (CID 102607671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).