1-bromo-5-ethoxy-3,5-dimethylhexane

C10H21BrO — CID 129235350

IUPAC1-bromo-5-ethoxy-3,5-dimethylhexane
SMILESCCOC(C)(C)CC(C)CCBr
InChIInChI=1S/C10H21BrO/c1-5-12-10(3,4)8-9(2)6-7-11/h9H,5-8H2,1-4H3
InChIKeyNBZWSNIHZNFFSH-UHFFFAOYSA-N
MW237.18 g/mol
LogP3.61
Rot. Bonds6

About 1-bromo-5-ethoxy-3,5-dimethylhexane

1-bromo-5-ethoxy-3,5-dimethylhexane (PubChem CID 129235350) has the molecular formula C10H21BrO and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-bromo-5-ethoxy-3,5-dimethylhexane.

Molecular Properties

Compound Name1-bromo-5-ethoxy-3,5-dimethylhexane
PubChem CID129235350
Molecular FormulaC10H21BrO
Molecular Weight237.18 g/mol
Exact Mass236.08
IUPAC Name1-bromo-5-ethoxy-3,5-dimethylhexane
SMILESCCOC(C)(C)CC(C)CCBr
InChIInChI=1S/C10H21BrO/c1-5-12-10(3,4)8-9(2)6-7-11/h9H,5-8H2,1-4H3
InChIKeyNBZWSNIHZNFFSH-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-5-ethoxy-3,5-dimethylhexane 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 1-bromo-5-ethoxy-3,5-dimethylhexane?
The IUPAC name of 1-bromo-5-ethoxy-3,5-dimethylhexane (CID 129235350) is 1-bromo-5-ethoxy-3,5-dimethylhexane.
What is the SMILES notation for 1-bromo-5-ethoxy-3,5-dimethylhexane?
The canonical SMILES for 1-bromo-5-ethoxy-3,5-dimethylhexane is CCOC(C)(C)CC(C)CCBr.
What is the InChIKey of 1-bromo-5-ethoxy-3,5-dimethylhexane?
The InChIKey is NBZWSNIHZNFFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO/c1-5-12-10(3,4)8-9(2)6-7-11/h9H,5-8H2,1-4H3.
What are the key properties of 1-bromo-5-ethoxy-3,5-dimethylhexane?
1-bromo-5-ethoxy-3,5-dimethylhexane has a molecular weight of 237.18 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-ethoxy-3,5-dimethylhexane is sourced from PubChem (CID 129235350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).