2-[(E)-7-bromohept-4-enoxy]oxane

C12H21BrO2 — CID 23035886

IUPAC2-[(E)-7-bromohept-4-enoxy]oxane
SMILESBrCC/C=C/CCCOC1CCCCO1
InChIInChI=1S/C12H21BrO2/c13-9-5-2-1-3-6-10-14-12-8-4-7-11-15-12/h1-2,12H,3-11H2/b2-1+
InChIKeySFDUTRKWINQAON-OWOJBTEDSA-N
MW277.20 g/mol
LogP3.65
Rot. Bonds7

About 2-[(E)-7-bromohept-4-enoxy]oxane

2-[(E)-7-bromohept-4-enoxy]oxane (PubChem CID 23035886) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-[(E)-7-bromohept-4-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-7-bromohept-4-enoxy]oxane
PubChem CID23035886
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name2-[(E)-7-bromohept-4-enoxy]oxane
SMILESBrCC/C=C/CCCOC1CCCCO1
InChIInChI=1S/C12H21BrO2/c13-9-5-2-1-3-6-10-14-12-8-4-7-11-15-12/h1-2,12H,3-11H2/b2-1+
InChIKeySFDUTRKWINQAON-OWOJBTEDSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.65
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)-7-bromohept-4-enoxy]oxane?
The IUPAC name of 2-[(E)-7-bromohept-4-enoxy]oxane (CID 23035886) is 2-[(E)-7-bromohept-4-enoxy]oxane.
What is the SMILES notation for 2-[(E)-7-bromohept-4-enoxy]oxane?
The canonical SMILES for 2-[(E)-7-bromohept-4-enoxy]oxane is BrCC/C=C/CCCOC1CCCCO1.
What is the InChIKey of 2-[(E)-7-bromohept-4-enoxy]oxane?
The InChIKey is SFDUTRKWINQAON-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H21BrO2/c13-9-5-2-1-3-6-10-14-12-8-4-7-11-15-12/h1-2,12H,3-11H2/b2-1+.
What are the key properties of 2-[(E)-7-bromohept-4-enoxy]oxane?
2-[(E)-7-bromohept-4-enoxy]oxane has a molecular weight of 277.20 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-7-bromohept-4-enoxy]oxane is sourced from PubChem (CID 23035886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).