4-(bromomethyl)-4-pentoxyoxane

C11H21BrO2 — CID 114773694

IUPAC4-(bromomethyl)-4-pentoxyoxane
SMILESCCCCCOC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrO2/c1-2-3-4-7-14-11(10-12)5-8-13-9-6-11/h2-10H2,1H3
InChIKeyMUWKNMMMAYUQTA-UHFFFAOYSA-N
MW265.19 g/mol
LogP3.14
Rot. Bonds6

About 4-(bromomethyl)-4-pentoxyoxane

4-(bromomethyl)-4-pentoxyoxane (PubChem CID 114773694) has the molecular formula C11H21BrO2 and a molecular weight of 265.19 g/mol. Its IUPAC name is 4-(bromomethyl)-4-pentoxyoxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-pentoxyoxane
PubChem CID114773694
Molecular FormulaC11H21BrO2
Molecular Weight265.19 g/mol
Exact Mass264.07
IUPAC Name4-(bromomethyl)-4-pentoxyoxane
SMILESCCCCCOC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrO2/c1-2-3-4-7-14-11(10-12)5-8-13-9-6-11/h2-10H2,1H3
InChIKeyMUWKNMMMAYUQTA-UHFFFAOYSA-N
XLogP3.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-4-pentoxyoxane 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-pentoxyoxane?
The IUPAC name of 4-(bromomethyl)-4-pentoxyoxane (CID 114773694) is 4-(bromomethyl)-4-pentoxyoxane.
What is the SMILES notation for 4-(bromomethyl)-4-pentoxyoxane?
The canonical SMILES for 4-(bromomethyl)-4-pentoxyoxane is CCCCCOC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-pentoxyoxane?
The InChIKey is MUWKNMMMAYUQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO2/c1-2-3-4-7-14-11(10-12)5-8-13-9-6-11/h2-10H2,1H3.
What are the key properties of 4-(bromomethyl)-4-pentoxyoxane?
4-(bromomethyl)-4-pentoxyoxane has a molecular weight of 265.19 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-pentoxyoxane is sourced from PubChem (CID 114773694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).