4-bromo-1,2-dimethoxy-4-methylpentane

C8H17BrO2 — CID 142314261

IUPAC4-bromo-1,2-dimethoxy-4-methylpentane
SMILESCOCC(CC(C)(C)Br)OC
InChIInChI=1S/C8H17BrO2/c1-8(2,9)5-7(11-4)6-10-3/h7H,5-6H2,1-4H3
InChIKeyVHONXQIQPCEOJX-UHFFFAOYSA-N
MW225.13 g/mol
LogP2.21
Rot. Bonds5

About 4-bromo-1,2-dimethoxy-4-methylpentane

4-bromo-1,2-dimethoxy-4-methylpentane (PubChem CID 142314261) has the molecular formula C8H17BrO2 and a molecular weight of 225.13 g/mol. Its IUPAC name is 4-bromo-1,2-dimethoxy-4-methylpentane.

Molecular Properties

Compound Name4-bromo-1,2-dimethoxy-4-methylpentane
PubChem CID142314261
Molecular FormulaC8H17BrO2
Molecular Weight225.13 g/mol
Exact Mass224.04
IUPAC Name4-bromo-1,2-dimethoxy-4-methylpentane
SMILESCOCC(CC(C)(C)Br)OC
InChIInChI=1S/C8H17BrO2/c1-8(2,9)5-7(11-4)6-10-3/h7H,5-6H2,1-4H3
InChIKeyVHONXQIQPCEOJX-UHFFFAOYSA-N
XLogP2.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-1,2-dimethoxy-4-methylpentane 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-bromo-1,2-dimethoxy-4-methylpentane?
The IUPAC name of 4-bromo-1,2-dimethoxy-4-methylpentane (CID 142314261) is 4-bromo-1,2-dimethoxy-4-methylpentane.
What is the SMILES notation for 4-bromo-1,2-dimethoxy-4-methylpentane?
The canonical SMILES for 4-bromo-1,2-dimethoxy-4-methylpentane is COCC(CC(C)(C)Br)OC.
What is the InChIKey of 4-bromo-1,2-dimethoxy-4-methylpentane?
The InChIKey is VHONXQIQPCEOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO2/c1-8(2,9)5-7(11-4)6-10-3/h7H,5-6H2,1-4H3.
What are the key properties of 4-bromo-1,2-dimethoxy-4-methylpentane?
4-bromo-1,2-dimethoxy-4-methylpentane has a molecular weight of 225.13 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-dimethoxy-4-methylpentane is sourced from PubChem (CID 142314261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).