2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane

C14H25IO2 — CID 114772658

IUPAC2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane
SMILESCC1CCCC(CI)(OCC2CCCCO2)C1
InChIInChI=1S/C14H25IO2/c1-12-5-4-7-14(9-12,11-15)17-10-13-6-2-3-8-16-13/h12-13H,2-11H2,1H3
InChIKeyHAGPQWLUHIAVSN-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.96
Rot. Bonds4

About 2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane

2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane (PubChem CID 114772658) has the molecular formula C14H25IO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane.

Molecular Properties

Compound Name2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane
PubChem CID114772658
Molecular FormulaC14H25IO2
Molecular Weight352.26 g/mol
Exact Mass352.09
IUPAC Name2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane
SMILESCC1CCCC(CI)(OCC2CCCCO2)C1
InChIInChI=1S/C14H25IO2/c1-12-5-4-7-14(9-12,11-15)17-10-13-6-2-3-8-16-13/h12-13H,2-11H2,1H3
InChIKeyHAGPQWLUHIAVSN-UHFFFAOYSA-N
XLogP3.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.96
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

2-[[1-(iodomethyl)cyclohexyl]oxymethyl]oxane
CID 114772663
2-methyl-N-[[3-methyl-1-(oxolan-2-ylmethoxy)cyclohexyl]methyl]propan-2-amine
CID 62110273
[3-methyl-1-(oxolan-2-ylmethoxy)cyclopentyl]methanamine
CID 65051674
1-(iodomethyl)-3-methyl-1-pentoxycyclohexane
CID 114773697
2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane
CID 114773000
4-[1-(iodomethyl)-3-methylcyclohexyl]oxyoxane
CID 165489538
N-[[1-(oxan-2-ylmethoxy)cyclohexyl]methyl]propan-2-amine
CID 62106678
4-(bromomethyl)-4-(oxan-2-ylmethoxy)oxane
CID 114772655
1-(iodomethyl)-3-methyl-1-(3-methylcyclohexyl)oxycyclohexane
CID 114773602
[4,4-dimethyl-1-(oxolan-2-ylmethoxy)cyclohexyl]methanamine
CID 65050953
2-methyl-N-[[1-(oxolan-2-ylmethoxy)cyclohexyl]methyl]propan-2-amine
CID 62107941
1-(chloromethyl)-3-methyl-N-(oxan-2-ylmethyl)cyclohexan-1-amine
CID 65030471

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane?
The IUPAC name of 2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane (CID 114772658) is 2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane.
What is the SMILES notation for 2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane?
The canonical SMILES for 2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane is CC1CCCC(CI)(OCC2CCCCO2)C1.
What is the InChIKey of 2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane?
The InChIKey is HAGPQWLUHIAVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25IO2/c1-12-5-4-7-14(9-12,11-15)17-10-13-6-2-3-8-16-13/h12-13H,2-11H2,1H3.
What are the key properties of 2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane?
2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane has a molecular weight of 352.26 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(iodomethyl)-3-methylcyclohexyl]oxymethyl]oxane is sourced from PubChem (CID 114772658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).