2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane

C16H25BrO2 — CID 14333975

IUPAC2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane
SMILESBrCC/C=C\C/C=C\C/C=C\COC1CCCCO1
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/b3-1-,6-4-,10-7-
InChIKeySPDYXFPXSNYWAF-TVQVUPQZSA-N
MW329.28 g/mol
LogP4.76
Rot. Bonds9

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

2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane (PubChem CID 14333975) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane.

Molecular Properties

Compound Name2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane
PubChem CID14333975
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane
SMILESBrCC/C=C\C/C=C\C/C=C\COC1CCCCO1
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/b3-1-,6-4-,10-7-
InChIKeySPDYXFPXSNYWAF-TVQVUPQZSA-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-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane?
The IUPAC name of 2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane (CID 14333975) is 2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane.
What is the SMILES notation for 2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane?
The canonical SMILES for 2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane is BrCC/C=C\C/C=C\C/C=C\COC1CCCCO1.
What is the InChIKey of 2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane?
The InChIKey is SPDYXFPXSNYWAF-TVQVUPQZSA-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/b3-1-,6-4-,10-7-.
What are the key properties of 2-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane?
2-[(2Z,5Z,8Z)-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-[(2Z,5Z,8Z)-11-bromoundeca-2,5,8-trienoxy]oxane is sourced from PubChem (CID 14333975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).