4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane

C13H23IO2 — CID 165489538

IUPAC4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane
SMILESCC1CCCC(CI)(OC2CCOCC2)C1
InChIInChI=1S/C13H23IO2/c1-11-3-2-6-13(9-11,10-14)16-12-4-7-15-8-5-12/h11-12H,2-10H2,1H3
InChIKeyWJKNVUBWZJPYLS-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.57
Rot. Bonds3

About 4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane

4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane (PubChem CID 165489538) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane.

Molecular Properties

Compound Name4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane
PubChem CID165489538
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane
SMILESCC1CCCC(CI)(OC2CCOCC2)C1
InChIInChI=1S/C13H23IO2/c1-11-3-2-6-13(9-11,10-14)16-12-4-7-15-8-5-12/h11-12H,2-10H2,1H3
InChIKeyWJKNVUBWZJPYLS-UHFFFAOYSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

1-(iodomethyl)-3-methyl-1-(3-methylcyclohexyl)oxycyclohexane
CID 114773602
N-[(1-cyclobutyloxy-3-methylcyclohexyl)methyl]propan-2-amine
CID 62383858
1-(bromomethyl)-3-methyl-1-(4-methylcyclohexyl)oxycyclohexane
CID 63470076
2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane
CID 114772658
1-(iodomethyl)-3-methyl-1-pentoxycyclohexane
CID 114773697
N-[[1-(oxan-4-yloxy)cyclopentyl]methyl]ethanamine
CID 62106808
[3-methyl-1-(3-methylcyclohexyl)oxycyclohexyl]methanamine
CID 62109093
1-(1-ethoxypropan-2-yloxy)-1-(iodomethyl)-3-methylcyclohexane
CID 103490022
N-[[1-(oxan-4-yloxy)cyclohexyl]methyl]propan-1-amine
CID 62106086
N-[(1-ethoxy-3-methylcyclohexyl)methyl]propan-2-amine
CID 62109080
(1-methoxy-3-methylcyclohexyl)methanamine
CID 15495984
3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]oxolane
CID 114773793

Frequently Asked Questions

What is the IUPAC name of 4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane?
The IUPAC name of 4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane (CID 165489538) is 4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane.
What is the SMILES notation for 4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane?
The canonical SMILES for 4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane is CC1CCCC(CI)(OC2CCOCC2)C1.
What is the InChIKey of 4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane?
The InChIKey is WJKNVUBWZJPYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO2/c1-11-3-2-6-13(9-11,10-14)16-12-4-7-15-8-5-12/h11-12H,2-10H2,1H3.
What are the key properties of 4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane?
4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane has a molecular weight of 338.23 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane is sourced from PubChem (CID 165489538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).