2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane

C15H25BrO2 — CID 14039068

IUPAC2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane
SMILESC/C(=C\CC/C(C)=C/COC1CCCCO1)CBr
InChIInChI=1S/C15H25BrO2/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,9,15H,3-6,8,10-12H2,1-2H3/b13-9+,14-7+
InChIKeyNMLMIXBUTCGUEG-BTLVJFLNSA-N
MW317.27 g/mol
LogP4.60
Rot. Bonds7

About 2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane

2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane (PubChem CID 14039068) has the molecular formula C15H25BrO2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane.

Molecular Properties

Compound Name2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane
PubChem CID14039068
Molecular FormulaC15H25BrO2
Molecular Weight317.27 g/mol
Exact Mass316.10
IUPAC Name2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane
SMILESC/C(=C\CC/C(C)=C/COC1CCCCO1)CBr
InChIInChI=1S/C15H25BrO2/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,9,15H,3-6,8,10-12H2,1-2H3/b13-9+,14-7+
InChIKeyNMLMIXBUTCGUEG-BTLVJFLNSA-N
XLogP4.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane?
The IUPAC name of 2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane (CID 14039068) is 2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane.
What is the SMILES notation for 2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane?
The canonical SMILES for 2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane is C/C(=C\CC/C(C)=C/COC1CCCCO1)CBr.
What is the InChIKey of 2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane?
The InChIKey is NMLMIXBUTCGUEG-BTLVJFLNSA-N. The full InChI is InChI=1S/C15H25BrO2/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,9,15H,3-6,8,10-12H2,1-2H3/b13-9+,14-7+.
What are the key properties of 2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane?
2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane has a molecular weight of 317.27 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane is sourced from PubChem (CID 14039068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).