2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane

C22H41BrO2 — CID 166072734

IUPAC2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane
SMILESCCCCCCCCCCC(Br)CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C22H41BrO2/c1-3-4-5-6-7-8-9-10-13-21(23)16-15-20(2)17-19-25-22-14-11-12-18-24-22/h17,21-22H,3-16,18-19H2,1-2H3/b20-17+
InChIKeyKXJSANPVUNDONK-LVZFUZTISA-N
MW417.47 g/mol
LogP7.55
Rot. Bonds15

About 2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane

2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane (PubChem CID 166072734) has the molecular formula C22H41BrO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane
PubChem CID166072734
Molecular FormulaC22H41BrO2
Molecular Weight417.47 g/mol
Exact Mass416.23
IUPAC Name2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane
SMILESCCCCCCCCCCC(Br)CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C22H41BrO2/c1-3-4-5-6-7-8-9-10-13-21(23)16-15-20(2)17-19-25-22-14-11-12-18-24-22/h17,21-22H,3-16,18-19H2,1-2H3/b20-17+
InChIKeyKXJSANPVUNDONK-LVZFUZTISA-N
XLogP7.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 57.55
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane?
The IUPAC name of 2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane (CID 166072734) is 2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane is CCCCCCCCCCC(Br)CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of 2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane?
The InChIKey is KXJSANPVUNDONK-LVZFUZTISA-N. The full InChI is InChI=1S/C22H41BrO2/c1-3-4-5-6-7-8-9-10-13-21(23)16-15-20(2)17-19-25-22-14-11-12-18-24-22/h17,21-22H,3-16,18-19H2,1-2H3/b20-17+.
What are the key properties of 2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane?
2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane has a molecular weight of 417.47 g/mol, XLogP of 7.55, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-bromo-3-methylhexadec-2-enoxy]oxane is sourced from PubChem (CID 166072734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).