1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane

C13H25IO3 — CID 103405026

IUPAC1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane
SMILESCOCCOCCCOC1(CI)CCCCC1
InChIInChI=1S/C13H25IO3/c1-15-10-11-16-8-5-9-17-13(12-14)6-3-2-4-7-13/h2-12H2,1H3
InChIKeyLTYYGLJIYQHTJA-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.19
Rot. Bonds9

About 1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane

1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane (PubChem CID 103405026) has the molecular formula C13H25IO3 and a molecular weight of 356.24 g/mol. Its IUPAC name is 1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane
PubChem CID103405026
Molecular FormulaC13H25IO3
Molecular Weight356.24 g/mol
Exact Mass356.08
IUPAC Name1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane
SMILESCOCCOCCCOC1(CI)CCCCC1
InChIInChI=1S/C13H25IO3/c1-15-10-11-16-8-5-9-17-13(12-14)6-3-2-4-7-13/h2-12H2,1H3
InChIKeyLTYYGLJIYQHTJA-UHFFFAOYSA-N
XLogP3.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane?
The IUPAC name of 1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane (CID 103405026) is 1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane.
What is the SMILES notation for 1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane?
The canonical SMILES for 1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane is COCCOCCCOC1(CI)CCCCC1.
What is the InChIKey of 1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane?
The InChIKey is LTYYGLJIYQHTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IO3/c1-15-10-11-16-8-5-9-17-13(12-14)6-3-2-4-7-13/h2-12H2,1H3.
What are the key properties of 1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane?
1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane has a molecular weight of 356.24 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-1-[3-(2-methoxyethoxy)propoxy]cyclohexane is sourced from PubChem (CID 103405026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).