3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane

C13H23IO2 — CID 114773793

IUPAC3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane
SMILESCC1CCC(CI)(OCC2CCOC2)CC1
InChIInChI=1S/C13H23IO2/c1-11-2-5-13(10-14,6-3-11)16-9-12-4-7-15-8-12/h11-12H,2-10H2,1H3
InChIKeyOURKTPGBVKLJRS-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.42
Rot. Bonds4

About 3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane

3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane (PubChem CID 114773793) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane.

Molecular Properties

Compound Name3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane
PubChem CID114773793
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane
SMILESCC1CCC(CI)(OCC2CCOC2)CC1
InChIInChI=1S/C13H23IO2/c1-11-2-5-13(10-14,6-3-11)16-9-12-4-7-15-8-12/h11-12H,2-10H2,1H3
InChIKeyOURKTPGBVKLJRS-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

N-methyl-1-[4-methyl-1-(oxan-4-ylmethoxy)cyclohexyl]methanamine
CID 62382213
N-methyl-2-[1-(oxolan-3-ylmethoxy)cyclobutyl]ethanamine
CID 103273960
[1-(oxolan-3-ylmethoxy)-4-propylcyclohexyl]methanamine
CID 55036245
3-[[1-(bromomethyl)cyclohexyl]oxymethyl]oxolane
CID 62108159
[1-(oxolan-3-ylmethoxy)cyclohexyl]methanamine
CID 62109560
N-[[4-ethyl-1-(oxolan-3-ylmethoxy)cyclohexyl]methyl]-2-methylpropan-2-amine
CID 62109568
3-methyl-3-(oxolan-3-ylmethoxy)azetidine
CID 83066402
1-hexoxy-1-(iodomethyl)-4-methylcyclohexane
CID 114773514
ethane;3-(methoxymethyl)oxolane
CID 143285946
N-[[4-methyl-1-(oxolan-3-yloxy)cyclohexyl]methyl]ethanamine
CID 55214893
4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane
CID 165489538
1-(cyclohexylmethoxy)-1-(iodomethyl)-4-propylcyclohexane
CID 114773990

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane?
The IUPAC name of 3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane (CID 114773793) is 3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane.
What is the SMILES notation for 3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane?
The canonical SMILES for 3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane is CC1CCC(CI)(OCC2CCOC2)CC1.
What is the InChIKey of 3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane?
The InChIKey is OURKTPGBVKLJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO2/c1-11-2-5-13(10-14,6-3-11)16-9-12-4-7-15-8-12/h11-12H,2-10H2,1H3.
What are the key properties of 3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane?
3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane 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-methylcyclohexyl]oxymethyl]oxolane is sourced from PubChem (CID 114773793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).