2-[4-(bromomethyl)-5-methylhexyl]oxolane

C12H23BrO — CID 66040641

IUPAC2-[4-(bromomethyl)-5-methylhexyl]oxolane
SMILESCC(C)C(CBr)CCCC1CCCO1
InChIInChI=1S/C12H23BrO/c1-10(2)11(9-13)5-3-6-12-7-4-8-14-12/h10-12H,3-9H2,1-2H3
InChIKeyYHKJQUNAFKACJS-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.00
Rot. Bonds6

About 2-[4-(bromomethyl)-5-methylhexyl]oxolane

2-[4-(bromomethyl)-5-methylhexyl]oxolane (PubChem CID 66040641) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-5-methylhexyl]oxolane.

Molecular Properties

Compound Name2-[4-(bromomethyl)-5-methylhexyl]oxolane
PubChem CID66040641
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name2-[4-(bromomethyl)-5-methylhexyl]oxolane
SMILESCC(C)C(CBr)CCCC1CCCO1
InChIInChI=1S/C12H23BrO/c1-10(2)11(9-13)5-3-6-12-7-4-8-14-12/h10-12H,3-9H2,1-2H3
InChIKeyYHKJQUNAFKACJS-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(bromomethyl)-5-methylhexyl]oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-5-methylhexyl]oxolane?
The IUPAC name of 2-[4-(bromomethyl)-5-methylhexyl]oxolane (CID 66040641) is 2-[4-(bromomethyl)-5-methylhexyl]oxolane.
What is the SMILES notation for 2-[4-(bromomethyl)-5-methylhexyl]oxolane?
The canonical SMILES for 2-[4-(bromomethyl)-5-methylhexyl]oxolane is CC(C)C(CBr)CCCC1CCCO1.
What is the InChIKey of 2-[4-(bromomethyl)-5-methylhexyl]oxolane?
The InChIKey is YHKJQUNAFKACJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-10(2)11(9-13)5-3-6-12-7-4-8-14-12/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-[4-(bromomethyl)-5-methylhexyl]oxolane?
2-[4-(bromomethyl)-5-methylhexyl]oxolane has a molecular weight of 263.22 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-5-methylhexyl]oxolane is sourced from PubChem (CID 66040641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).