2-(1-bromooct-1-en-3-yloxy)oxane

C13H23BrO2 — CID 54008409

IUPAC2-(1-bromooct-1-en-3-yloxy)oxane
SMILESCCCCCC(C=CBr)OC1CCCCO1
InChIInChI=1S/C13H23BrO2/c1-2-3-4-7-12(9-10-14)16-13-8-5-6-11-15-13/h9-10,12-13H,2-8,11H2,1H3
InChIKeyKQNWVFVANQESKF-UHFFFAOYSA-N
MW291.23 g/mol
LogP4.39
Rot. Bonds7

About 2-(1-bromooct-1-en-3-yloxy)oxane

2-(1-bromooct-1-en-3-yloxy)oxane (PubChem CID 54008409) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-(1-bromooct-1-en-3-yloxy)oxane.

Molecular Properties

Compound Name2-(1-bromooct-1-en-3-yloxy)oxane
PubChem CID54008409
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name2-(1-bromooct-1-en-3-yloxy)oxane
SMILESCCCCCC(C=CBr)OC1CCCCO1
InChIInChI=1S/C13H23BrO2/c1-2-3-4-7-12(9-10-14)16-13-8-5-6-11-15-13/h9-10,12-13H,2-8,11H2,1H3
InChIKeyKQNWVFVANQESKF-UHFFFAOYSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromooct-1-en-3-yloxy)oxane?
The IUPAC name of 2-(1-bromooct-1-en-3-yloxy)oxane (CID 54008409) is 2-(1-bromooct-1-en-3-yloxy)oxane.
What is the SMILES notation for 2-(1-bromooct-1-en-3-yloxy)oxane?
The canonical SMILES for 2-(1-bromooct-1-en-3-yloxy)oxane is CCCCCC(C=CBr)OC1CCCCO1.
What is the InChIKey of 2-(1-bromooct-1-en-3-yloxy)oxane?
The InChIKey is KQNWVFVANQESKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO2/c1-2-3-4-7-12(9-10-14)16-13-8-5-6-11-15-13/h9-10,12-13H,2-8,11H2,1H3.
What are the key properties of 2-(1-bromooct-1-en-3-yloxy)oxane?
2-(1-bromooct-1-en-3-yloxy)oxane has a molecular weight of 291.23 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromooct-1-en-3-yloxy)oxane is sourced from PubChem (CID 54008409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).