3-bromo-4-(2-propoxyethoxy)oxolane

C9H17BrO3 — CID 114774160

IUPAC3-bromo-4-(2-propoxyethoxy)oxolane
SMILESCCCOCCOC1COCC1Br
InChIInChI=1S/C9H17BrO3/c1-2-3-11-4-5-13-9-7-12-6-8(9)10/h8-9H,2-7H2,1H3
InChIKeyLUMQMZRSJCHNIT-UHFFFAOYSA-N
MW253.14 g/mol
LogP1.59
Rot. Bonds6

About 3-bromo-4-(2-propoxyethoxy)oxolane

3-bromo-4-(2-propoxyethoxy)oxolane (PubChem CID 114774160) has the molecular formula C9H17BrO3 and a molecular weight of 253.14 g/mol. Its IUPAC name is 3-bromo-4-(2-propoxyethoxy)oxolane.

Molecular Properties

Compound Name3-bromo-4-(2-propoxyethoxy)oxolane
PubChem CID114774160
Molecular FormulaC9H17BrO3
Molecular Weight253.14 g/mol
Exact Mass252.04
IUPAC Name3-bromo-4-(2-propoxyethoxy)oxolane
SMILESCCCOCCOC1COCC1Br
InChIInChI=1S/C9H17BrO3/c1-2-3-11-4-5-13-9-7-12-6-8(9)10/h8-9H,2-7H2,1H3
InChIKeyLUMQMZRSJCHNIT-UHFFFAOYSA-N
XLogP1.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(2-propoxyethoxy)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 3-bromo-4-(2-propoxyethoxy)oxolane?
The IUPAC name of 3-bromo-4-(2-propoxyethoxy)oxolane (CID 114774160) is 3-bromo-4-(2-propoxyethoxy)oxolane.
What is the SMILES notation for 3-bromo-4-(2-propoxyethoxy)oxolane?
The canonical SMILES for 3-bromo-4-(2-propoxyethoxy)oxolane is CCCOCCOC1COCC1Br.
What is the InChIKey of 3-bromo-4-(2-propoxyethoxy)oxolane?
The InChIKey is LUMQMZRSJCHNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3/c1-2-3-11-4-5-13-9-7-12-6-8(9)10/h8-9H,2-7H2,1H3.
What are the key properties of 3-bromo-4-(2-propoxyethoxy)oxolane?
3-bromo-4-(2-propoxyethoxy)oxolane has a molecular weight of 253.14 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-propoxyethoxy)oxolane is sourced from PubChem (CID 114774160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).