2-(12-bromododecoxy)oxane

C17H33BrO2 — CID 11078592

IUPAC2-(12-bromododecoxy)oxane
SMILESBrCCCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C17H33BrO2/c18-14-10-7-5-3-1-2-4-6-8-11-15-19-17-13-9-12-16-20-17/h17H,1-16H2
InChIKeyQBEYUDGHMCVOAS-UHFFFAOYSA-N
MW349.35 g/mol
LogP5.83
Rot. Bonds13

About 2-(12-bromododecoxy)oxane

2-(12-bromododecoxy)oxane (PubChem CID 11078592) has the molecular formula C17H33BrO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-(12-bromododecoxy)oxane.

Molecular Properties

Compound Name2-(12-bromododecoxy)oxane
PubChem CID11078592
Molecular FormulaC17H33BrO2
Molecular Weight349.35 g/mol
Exact Mass348.17
IUPAC Name2-(12-bromododecoxy)oxane
SMILESBrCCCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C17H33BrO2/c18-14-10-7-5-3-1-2-4-6-8-11-15-19-17-13-9-12-16-20-17/h17H,1-16H2
InChIKeyQBEYUDGHMCVOAS-UHFFFAOYSA-N
XLogP5.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 55.83
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'}

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Related Compounds

zinc 2-(3-bromopropoxy)oxane
CID 175895645
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
12-(oxan-2-yloxy)dodecan-1-amine
CID 170028710
2-octacosoxyoxane
CID 11214102
2-(12-chlorododecoxy)oxane
CID 14014573
2-(18-iodooctadecoxy)oxane
CID 86124950
2-(14-cyclobutyltetradecoxy)oxane
CID 151611436
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-[5-(oxiran-2-yl)pentoxy]oxane
CID 169009121
trimethyl-[13-(oxan-2-yloxy)tridecyl]silane
CID 86200856
2-[6-(oxiran-2-yl)hexoxy]oxane
CID 177274031

Frequently Asked Questions

What is the IUPAC name of 2-(12-bromododecoxy)oxane?
The IUPAC name of 2-(12-bromododecoxy)oxane (CID 11078592) is 2-(12-bromododecoxy)oxane.
What is the SMILES notation for 2-(12-bromododecoxy)oxane?
The canonical SMILES for 2-(12-bromododecoxy)oxane is BrCCCCCCCCCCCCOC1CCCCO1.
What is the InChIKey of 2-(12-bromododecoxy)oxane?
The InChIKey is QBEYUDGHMCVOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BrO2/c18-14-10-7-5-3-1-2-4-6-8-11-15-19-17-13-9-12-16-20-17/h17H,1-16H2.
What are the key properties of 2-(12-bromododecoxy)oxane?
2-(12-bromododecoxy)oxane has a molecular weight of 349.35 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-bromododecoxy)oxane is sourced from PubChem (CID 11078592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).