2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane

C17H31BrO2 — CID 70469249

IUPAC2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane
SMILESCC/C(=C/CCC(CC)CCOC1CCCCO1)CBr
InChIInChI=1S/C17H31BrO2/c1-3-15(8-7-9-16(4-2)14-18)11-13-20-17-10-5-6-12-19-17/h9,15,17H,3-8,10-14H2,1-2H3/b16-9-
InChIKeyADHPPLLKOQYBOI-SXGWCWSVSA-N
MW347.34 g/mol
LogP5.46
Rot. Bonds10

About 2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane

2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane (PubChem CID 70469249) has the molecular formula C17H31BrO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane.

Molecular Properties

Compound Name2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane
PubChem CID70469249
Molecular FormulaC17H31BrO2
Molecular Weight347.34 g/mol
Exact Mass346.15
IUPAC Name2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane
SMILESCC/C(=C/CCC(CC)CCOC1CCCCO1)CBr
InChIInChI=1S/C17H31BrO2/c1-3-15(8-7-9-16(4-2)14-18)11-13-20-17-10-5-6-12-19-17/h9,15,17H,3-8,10-14H2,1-2H3/b16-9-
InChIKeyADHPPLLKOQYBOI-SXGWCWSVSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.34
LogP ≤ 55.46
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-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane?
The IUPAC name of 2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane (CID 70469249) is 2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane.
What is the SMILES notation for 2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane?
The canonical SMILES for 2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane is CC/C(=C/CCC(CC)CCOC1CCCCO1)CBr.
What is the InChIKey of 2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane?
The InChIKey is ADHPPLLKOQYBOI-SXGWCWSVSA-N. The full InChI is InChI=1S/C17H31BrO2/c1-3-15(8-7-9-16(4-2)14-18)11-13-20-17-10-5-6-12-19-17/h9,15,17H,3-8,10-14H2,1-2H3/b16-9-.
What are the key properties of 2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane?
2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane has a molecular weight of 347.34 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-7-(bromomethyl)-3-ethylnon-6-enoxy]oxane is sourced from PubChem (CID 70469249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).