2-[2-(bromomethyl)butyl]oxolane

C9H17BrO — CID 66041849

IUPAC2-[2-(bromomethyl)butyl]oxolane
SMILESCCC(CBr)CC1CCCO1
InChIInChI=1S/C9H17BrO/c1-2-8(7-10)6-9-4-3-5-11-9/h8-9H,2-7H2,1H3
InChIKeyYZJGSKFMGCETKS-UHFFFAOYSA-N
MW221.14 g/mol
LogP2.98
Rot. Bonds4

About 2-[2-(bromomethyl)butyl]oxolane

2-[2-(bromomethyl)butyl]oxolane (PubChem CID 66041849) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 2-[2-(bromomethyl)butyl]oxolane.

Molecular Properties

Compound Name2-[2-(bromomethyl)butyl]oxolane
PubChem CID66041849
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name2-[2-(bromomethyl)butyl]oxolane
SMILESCCC(CBr)CC1CCCO1
InChIInChI=1S/C9H17BrO/c1-2-8(7-10)6-9-4-3-5-11-9/h8-9H,2-7H2,1H3
InChIKeyYZJGSKFMGCETKS-UHFFFAOYSA-N
XLogP2.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(bromomethyl)butyl]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-[2-(bromomethyl)butyl]oxolane?
The IUPAC name of 2-[2-(bromomethyl)butyl]oxolane (CID 66041849) is 2-[2-(bromomethyl)butyl]oxolane.
What is the SMILES notation for 2-[2-(bromomethyl)butyl]oxolane?
The canonical SMILES for 2-[2-(bromomethyl)butyl]oxolane is CCC(CBr)CC1CCCO1.
What is the InChIKey of 2-[2-(bromomethyl)butyl]oxolane?
The InChIKey is YZJGSKFMGCETKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-2-8(7-10)6-9-4-3-5-11-9/h8-9H,2-7H2,1H3.
What are the key properties of 2-[2-(bromomethyl)butyl]oxolane?
2-[2-(bromomethyl)butyl]oxolane has a molecular weight of 221.14 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)butyl]oxolane is sourced from PubChem (CID 66041849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).