3-(bromomethyl)-3-ethyloxane

C8H15BrO — CID 66042262

IUPAC3-(bromomethyl)-3-ethyloxane
SMILESCCC1(CBr)CCCOC1
InChIInChI=1S/C8H15BrO/c1-2-8(6-9)4-3-5-10-7-8/h2-7H2,1H3
InChIKeyFWJAOQLLPYDBQA-UHFFFAOYSA-N
MW207.11 g/mol
LogP2.59
Rot. Bonds2

About 3-(bromomethyl)-3-ethyloxane

3-(bromomethyl)-3-ethyloxane (PubChem CID 66042262) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is 3-(bromomethyl)-3-ethyloxane.

Molecular Properties

Compound Name3-(bromomethyl)-3-ethyloxane
PubChem CID66042262
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name3-(bromomethyl)-3-ethyloxane
SMILESCCC1(CBr)CCCOC1
InChIInChI=1S/C8H15BrO/c1-2-8(6-9)4-3-5-10-7-8/h2-7H2,1H3
InChIKeyFWJAOQLLPYDBQA-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-ethyloxane?
The IUPAC name of 3-(bromomethyl)-3-ethyloxane (CID 66042262) is 3-(bromomethyl)-3-ethyloxane.
What is the SMILES notation for 3-(bromomethyl)-3-ethyloxane?
The canonical SMILES for 3-(bromomethyl)-3-ethyloxane is CCC1(CBr)CCCOC1.
What is the InChIKey of 3-(bromomethyl)-3-ethyloxane?
The InChIKey is FWJAOQLLPYDBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO/c1-2-8(6-9)4-3-5-10-7-8/h2-7H2,1H3.
What are the key properties of 3-(bromomethyl)-3-ethyloxane?
3-(bromomethyl)-3-ethyloxane has a molecular weight of 207.11 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-ethyloxane is sourced from PubChem (CID 66042262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).