3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane

C13H23IO2 — CID 102607639

IUPAC3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane
SMILESCC(C)C1CCC(CI)(OC2COC2)CC1
InChIInChI=1S/C13H23IO2/c1-10(2)11-3-5-13(9-14,6-4-11)16-12-7-15-8-12/h10-12H,3-9H2,1-2H3
InChIKeyXTBLJKVBTAGXPK-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.42
Rot. Bonds4

About 3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane

3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane (PubChem CID 102607639) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane.

Molecular Properties

Compound Name3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane
PubChem CID102607639
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane
SMILESCC(C)C1CCC(CI)(OC2COC2)CC1
InChIInChI=1S/C13H23IO2/c1-10(2)11-3-5-13(9-14,6-4-11)16-12-7-15-8-12/h10-12H,3-9H2,1-2H3
InChIKeyXTBLJKVBTAGXPK-UHFFFAOYSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.42
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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Related Compounds

1-Ethoxy-4-(1-iodopropan-2-yl)cyclohexane
CID 68210094
1-(2-Methoxyethoxy)-4-propan-2-ylcyclohexane
CID 71234321
1-(3-Iodopropoxy)-4-propan-2-ylcyclohexane
CID 89043969
2,7-Di(propan-2-yl)-1-oxaspiro[3.5]nonane
CID 156081500
Ethane;1-(2-methoxyethoxy)-4-propan-2-ylcyclohexane
CID 166481686
3-[4-Tert-butyl-1-(iodomethyl)cyclohexyl]oxyoxetane
CID 102607660
3-{[1-(Iodomethyl)-4-propylcyclohexyl]oxy}oxetane
CID 102607671
3-{[4-Ethyl-1-(iodomethyl)cyclohexyl]oxy}oxetane
CID 102607687
3-{[1-(Iodomethyl)-4-methylcyclohexyl]oxy}oxetane
CID 102607700
3-{[1-(Iodomethyl)-3-methylcyclohexyl]oxy}oxetane
CID 102607712
1-(Iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propan-2-ylcyclohexane
CID 103180254
4-Ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane
CID 103180327

Frequently Asked Questions

What is the IUPAC name of 3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane?
The IUPAC name of 3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane (CID 102607639) is 3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane.
What is the SMILES notation for 3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane?
The canonical SMILES for 3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane is CC(C)C1CCC(CI)(OC2COC2)CC1.
What is the InChIKey of 3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane?
The InChIKey is XTBLJKVBTAGXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO2/c1-10(2)11-3-5-13(9-14,6-4-11)16-12-7-15-8-12/h10-12H,3-9H2,1-2H3.
What are the key properties of 3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane?
3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane has a molecular weight of 338.23 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(iodomethyl)-4-propan-2-ylcyclohexyl]oxyoxetane is sourced from PubChem (CID 102607639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).