2-(11-bromoundeca-2,5,8-trienoxy)oxane

C16H25BrO2 — CID 54317361

IUPAC2-(11-bromoundeca-2,5,8-trienoxy)oxane
SMILESBrCCC=CCC=CCC=CCOC1CCCCO1
InChIInChI=1S/C16H25BrO2/c17-13-9-6-4-2-1-3-5-7-10-14-18-16-12-8-11-15-19-16/h1,3-4,6-7,10,16H,2,5,8-9,11-15H2
InChIKeySPDYXFPXSNYWAF-UHFFFAOYSA-N
MW329.28 g/mol
LogP4.76
Rot. Bonds9

About 2-(11-bromoundeca-2,5,8-trienoxy)oxane

2-(11-bromoundeca-2,5,8-trienoxy)oxane (PubChem CID 54317361) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-(11-bromoundeca-2,5,8-trienoxy)oxane.

Molecular Properties

Compound Name2-(11-bromoundeca-2,5,8-trienoxy)oxane
PubChem CID54317361
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name2-(11-bromoundeca-2,5,8-trienoxy)oxane
SMILESBrCCC=CCC=CCC=CCOC1CCCCO1
InChIInChI=1S/C16H25BrO2/c17-13-9-6-4-2-1-3-5-7-10-14-18-16-12-8-11-15-19-16/h1,3-4,6-7,10,16H,2,5,8-9,11-15H2
InChIKeySPDYXFPXSNYWAF-UHFFFAOYSA-N
XLogP4.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(11-bromoundeca-2,5,8-trienoxy)oxane?
The IUPAC name of 2-(11-bromoundeca-2,5,8-trienoxy)oxane (CID 54317361) is 2-(11-bromoundeca-2,5,8-trienoxy)oxane.
What is the SMILES notation for 2-(11-bromoundeca-2,5,8-trienoxy)oxane?
The canonical SMILES for 2-(11-bromoundeca-2,5,8-trienoxy)oxane is BrCCC=CCC=CCC=CCOC1CCCCO1.
What is the InChIKey of 2-(11-bromoundeca-2,5,8-trienoxy)oxane?
The InChIKey is SPDYXFPXSNYWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2/c17-13-9-6-4-2-1-3-5-7-10-14-18-16-12-8-11-15-19-16/h1,3-4,6-7,10,16H,2,5,8-9,11-15H2.
What are the key properties of 2-(11-bromoundeca-2,5,8-trienoxy)oxane?
2-(11-bromoundeca-2,5,8-trienoxy)oxane has a molecular weight of 329.28 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-bromoundeca-2,5,8-trienoxy)oxane is sourced from PubChem (CID 54317361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).