3-bromo-5-(2,2-dimethylpropyl)oxane

C10H19BrO — CID 118901719

IUPAC3-bromo-5-(2,2-dimethylpropyl)oxane
SMILESCC(C)(C)CC1COCC(Br)C1
InChIInChI=1S/C10H19BrO/c1-10(2,3)5-8-4-9(11)7-12-6-8/h8-9H,4-7H2,1-3H3
InChIKeyKMHBDVUPAWEMKD-UHFFFAOYSA-N
MW235.16 g/mol
LogP3.22
Rot. Bonds1

About 3-bromo-5-(2,2-dimethylpropyl)oxane

3-bromo-5-(2,2-dimethylpropyl)oxane (PubChem CID 118901719) has the molecular formula C10H19BrO and a molecular weight of 235.16 g/mol. Its IUPAC name is 3-bromo-5-(2,2-dimethylpropyl)oxane.

Molecular Properties

Compound Name3-bromo-5-(2,2-dimethylpropyl)oxane
PubChem CID118901719
Molecular FormulaC10H19BrO
Molecular Weight235.16 g/mol
Exact Mass234.06
IUPAC Name3-bromo-5-(2,2-dimethylpropyl)oxane
SMILESCC(C)(C)CC1COCC(Br)C1
InChIInChI=1S/C10H19BrO/c1-10(2,3)5-8-4-9(11)7-12-6-8/h8-9H,4-7H2,1-3H3
InChIKeyKMHBDVUPAWEMKD-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(2,2-dimethylpropyl)oxane 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 3-bromo-5-(2,2-dimethylpropyl)oxane?
The IUPAC name of 3-bromo-5-(2,2-dimethylpropyl)oxane (CID 118901719) is 3-bromo-5-(2,2-dimethylpropyl)oxane.
What is the SMILES notation for 3-bromo-5-(2,2-dimethylpropyl)oxane?
The canonical SMILES for 3-bromo-5-(2,2-dimethylpropyl)oxane is CC(C)(C)CC1COCC(Br)C1.
What is the InChIKey of 3-bromo-5-(2,2-dimethylpropyl)oxane?
The InChIKey is KMHBDVUPAWEMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO/c1-10(2,3)5-8-4-9(11)7-12-6-8/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-bromo-5-(2,2-dimethylpropyl)oxane?
3-bromo-5-(2,2-dimethylpropyl)oxane has a molecular weight of 235.16 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2-dimethylpropyl)oxane is sourced from PubChem (CID 118901719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).