4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane

C11H21BrO3 — CID 103490013

IUPAC4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane
SMILESCCOCC(C)OC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrO3/c1-3-13-8-10(2)15-11(9-12)4-6-14-7-5-11/h10H,3-9H2,1-2H3
InChIKeyVYSOXSJRQYNYQL-UHFFFAOYSA-N
MW281.19 g/mol
LogP2.37
Rot. Bonds6

About 4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane

4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane (PubChem CID 103490013) has the molecular formula C11H21BrO3 and a molecular weight of 281.19 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane
PubChem CID103490013
Molecular FormulaC11H21BrO3
Molecular Weight281.19 g/mol
Exact Mass280.07
IUPAC Name4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane
SMILESCCOCC(C)OC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrO3/c1-3-13-8-10(2)15-11(9-12)4-6-14-7-5-11/h10H,3-9H2,1-2H3
InChIKeyVYSOXSJRQYNYQL-UHFFFAOYSA-N
XLogP2.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)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-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane?
The IUPAC name of 4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane (CID 103490013) is 4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane is CCOCC(C)OC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane?
The InChIKey is VYSOXSJRQYNYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3/c1-3-13-8-10(2)15-11(9-12)4-6-14-7-5-11/h10H,3-9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane?
4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane has a molecular weight of 281.19 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(1-ethoxypropan-2-yloxy)oxane is sourced from PubChem (CID 103490013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).