4-bromo-2-oxaspiro[4.5]decane

C9H15BrO — CID 11276018

IUPAC4-bromo-2-oxaspiro[4.5]decane
SMILESBrC1COCC12CCCCC2
InChIInChI=1S/C9H15BrO/c10-8-6-11-7-9(8)4-2-1-3-5-9/h8H,1-7H2
InChIKeyYKKANIIMDLYRLE-UHFFFAOYSA-N
MW219.12 g/mol
LogP2.73
Rot. Bonds

About 4-bromo-2-oxaspiro[4.5]decane

4-bromo-2-oxaspiro[4.5]decane (PubChem CID 11276018) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is 4-bromo-2-oxaspiro[4.5]decane.

Molecular Properties

Compound Name4-bromo-2-oxaspiro[4.5]decane
PubChem CID11276018
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name4-bromo-2-oxaspiro[4.5]decane
SMILESBrC1COCC12CCCCC2
InChIInChI=1S/C9H15BrO/c10-8-6-11-7-9(8)4-2-1-3-5-9/h8H,1-7H2
InChIKeyYKKANIIMDLYRLE-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-2-oxaspiro[4.5]decane 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 4-bromo-2-oxaspiro[4.5]decane?
The IUPAC name of 4-bromo-2-oxaspiro[4.5]decane (CID 11276018) is 4-bromo-2-oxaspiro[4.5]decane.
What is the SMILES notation for 4-bromo-2-oxaspiro[4.5]decane?
The canonical SMILES for 4-bromo-2-oxaspiro[4.5]decane is BrC1COCC12CCCCC2.
What is the InChIKey of 4-bromo-2-oxaspiro[4.5]decane?
The InChIKey is YKKANIIMDLYRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO/c10-8-6-11-7-9(8)4-2-1-3-5-9/h8H,1-7H2.
What are the key properties of 4-bromo-2-oxaspiro[4.5]decane?
4-bromo-2-oxaspiro[4.5]decane has a molecular weight of 219.12 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-oxaspiro[4.5]decane is sourced from PubChem (CID 11276018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).