4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane

C10H19BrO2 — CID 114774046

IUPAC4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane
SMILESCC(C)(CBr)OCC1CCOCC1
InChIInChI=1S/C10H19BrO2/c1-10(2,8-11)13-7-9-3-5-12-6-4-9/h9H,3-8H2,1-2H3
InChIKeyIVTTWPMKPIDOAR-UHFFFAOYSA-N
MW251.16 g/mol
LogP2.60
Rot. Bonds4

About 4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane

4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane (PubChem CID 114774046) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane.

Molecular Properties

Compound Name4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane
PubChem CID114774046
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane
SMILESCC(C)(CBr)OCC1CCOCC1
InChIInChI=1S/C10H19BrO2/c1-10(2,8-11)13-7-9-3-5-12-6-4-9/h9H,3-8H2,1-2H3
InChIKeyIVTTWPMKPIDOAR-UHFFFAOYSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]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 4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane?
The IUPAC name of 4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane (CID 114774046) is 4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane.
What is the SMILES notation for 4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane?
The canonical SMILES for 4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane is CC(C)(CBr)OCC1CCOCC1.
What is the InChIKey of 4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane?
The InChIKey is IVTTWPMKPIDOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-10(2,8-11)13-7-9-3-5-12-6-4-9/h9H,3-8H2,1-2H3.
What are the key properties of 4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane?
4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane has a molecular weight of 251.16 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-bromo-2-methylpropan-2-yl)oxymethyl]oxane is sourced from PubChem (CID 114774046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).