2-(1,1-dibromooct-1-en-3-yloxy)oxane

C13H22Br2O2 — CID 86040714

IUPAC2-(1,1-dibromooct-1-en-3-yloxy)oxane
SMILESCCCCCC(C=C(Br)Br)OC1CCCCO1
InChIInChI=1S/C13H22Br2O2/c1-2-3-4-7-11(10-12(14)15)17-13-8-5-6-9-16-13/h10-11,13H,2-9H2,1H3
InChIKeyHEVUVKUIUVAEPH-UHFFFAOYSA-N
MW370.13 g/mol
LogP5.11
Rot. Bonds7

About 2-(1,1-dibromooct-1-en-3-yloxy)oxane

2-(1,1-dibromooct-1-en-3-yloxy)oxane (PubChem CID 86040714) has the molecular formula C13H22Br2O2 and a molecular weight of 370.13 g/mol. Its IUPAC name is 2-(1,1-dibromooct-1-en-3-yloxy)oxane.

Molecular Properties

Compound Name2-(1,1-dibromooct-1-en-3-yloxy)oxane
PubChem CID86040714
Molecular FormulaC13H22Br2O2
Molecular Weight370.13 g/mol
Exact Mass368.00
IUPAC Name2-(1,1-dibromooct-1-en-3-yloxy)oxane
SMILESCCCCCC(C=C(Br)Br)OC1CCCCO1
InChIInChI=1S/C13H22Br2O2/c1-2-3-4-7-11(10-12(14)15)17-13-8-5-6-9-16-13/h10-11,13H,2-9H2,1H3
InChIKeyHEVUVKUIUVAEPH-UHFFFAOYSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.13
LogP ≤ 55.11
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-(1,1-dibromooct-1-en-3-yloxy)oxane?
The IUPAC name of 2-(1,1-dibromooct-1-en-3-yloxy)oxane (CID 86040714) is 2-(1,1-dibromooct-1-en-3-yloxy)oxane.
What is the SMILES notation for 2-(1,1-dibromooct-1-en-3-yloxy)oxane?
The canonical SMILES for 2-(1,1-dibromooct-1-en-3-yloxy)oxane is CCCCCC(C=C(Br)Br)OC1CCCCO1.
What is the InChIKey of 2-(1,1-dibromooct-1-en-3-yloxy)oxane?
The InChIKey is HEVUVKUIUVAEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Br2O2/c1-2-3-4-7-11(10-12(14)15)17-13-8-5-6-9-16-13/h10-11,13H,2-9H2,1H3.
What are the key properties of 2-(1,1-dibromooct-1-en-3-yloxy)oxane?
2-(1,1-dibromooct-1-en-3-yloxy)oxane has a molecular weight of 370.13 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dibromooct-1-en-3-yloxy)oxane is sourced from PubChem (CID 86040714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).