4-hexoxy-4-(iodomethyl)oxane

C12H23IO2 — CID 114773517

IUPAC4-hexoxy-4-(iodomethyl)oxane
SMILESCCCCCCOC1(CI)CCOCC1
InChIInChI=1S/C12H23IO2/c1-2-3-4-5-8-15-12(11-13)6-9-14-10-7-12/h2-11H2,1H3
InChIKeyVUOCRHAICQJINV-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.57
Rot. Bonds7

About 4-hexoxy-4-(iodomethyl)oxane

4-hexoxy-4-(iodomethyl)oxane (PubChem CID 114773517) has the molecular formula C12H23IO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-hexoxy-4-(iodomethyl)oxane.

Molecular Properties

Compound Name4-hexoxy-4-(iodomethyl)oxane
PubChem CID114773517
Molecular FormulaC12H23IO2
Molecular Weight326.22 g/mol
Exact Mass326.07
IUPAC Name4-hexoxy-4-(iodomethyl)oxane
SMILESCCCCCCOC1(CI)CCOCC1
InChIInChI=1S/C12H23IO2/c1-2-3-4-5-8-15-12(11-13)6-9-14-10-7-12/h2-11H2,1H3
InChIKeyVUOCRHAICQJINV-UHFFFAOYSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-hexoxy-4-(iodomethyl)oxane?
The IUPAC name of 4-hexoxy-4-(iodomethyl)oxane (CID 114773517) is 4-hexoxy-4-(iodomethyl)oxane.
What is the SMILES notation for 4-hexoxy-4-(iodomethyl)oxane?
The canonical SMILES for 4-hexoxy-4-(iodomethyl)oxane is CCCCCCOC1(CI)CCOCC1.
What is the InChIKey of 4-hexoxy-4-(iodomethyl)oxane?
The InChIKey is VUOCRHAICQJINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23IO2/c1-2-3-4-5-8-15-12(11-13)6-9-14-10-7-12/h2-11H2,1H3.
What are the key properties of 4-hexoxy-4-(iodomethyl)oxane?
4-hexoxy-4-(iodomethyl)oxane has a molecular weight of 326.22 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-4-(iodomethyl)oxane is sourced from PubChem (CID 114773517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).