4-(bromomethyl)-4-butyloxane

C10H19BrO — CID 66048650

IUPAC4-(bromomethyl)-4-butyloxane
SMILESCCCCC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrO/c1-2-3-4-10(9-11)5-7-12-8-6-10/h2-9H2,1H3
InChIKeyRMZOXNMXSGILLU-UHFFFAOYSA-N
MW235.16 g/mol
LogP3.37
Rot. Bonds4

About 4-(bromomethyl)-4-butyloxane

4-(bromomethyl)-4-butyloxane (PubChem CID 66048650) has the molecular formula C10H19BrO and a molecular weight of 235.16 g/mol. Its IUPAC name is 4-(bromomethyl)-4-butyloxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-butyloxane
PubChem CID66048650
Molecular FormulaC10H19BrO
Molecular Weight235.16 g/mol
Exact Mass234.06
IUPAC Name4-(bromomethyl)-4-butyloxane
SMILESCCCCC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrO/c1-2-3-4-10(9-11)5-7-12-8-6-10/h2-9H2,1H3
InChIKeyRMZOXNMXSGILLU-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 53.37
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 4-(bromomethyl)-4-butyloxane?
The IUPAC name of 4-(bromomethyl)-4-butyloxane (CID 66048650) is 4-(bromomethyl)-4-butyloxane.
What is the SMILES notation for 4-(bromomethyl)-4-butyloxane?
The canonical SMILES for 4-(bromomethyl)-4-butyloxane is CCCCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-butyloxane?
The InChIKey is RMZOXNMXSGILLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO/c1-2-3-4-10(9-11)5-7-12-8-6-10/h2-9H2,1H3.
What are the key properties of 4-(bromomethyl)-4-butyloxane?
4-(bromomethyl)-4-butyloxane has a molecular weight of 235.16 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-butyloxane is sourced from PubChem (CID 66048650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).