3-Bromo-3-methylhexane

C7H15Br — CID 19851237

IUPAC3-bromo-3-methylhexane
SMILESCCCC(C)(CC)Br
InChIInChI=1S/C7H15Br/c1-4-6-7(3,8)5-2/h4-6H2,1-3H3
InChIKeyXUSOXJJDAVAVIH-UHFFFAOYSA-N
MW179.10 g/mol
LogP3.40
Rot. Bonds3

About 3-Bromo-3-methylhexane

3-Bromo-3-methylhexane (PubChem CID 19851237) has the molecular formula C7H15Br and a molecular weight of 179.10 g/mol. Its IUPAC name is 3-bromo-3-methylhexane.

Molecular Properties

Compound Name3-Bromo-3-methylhexane
PubChem CID19851237
Molecular FormulaC7H15Br
Molecular Weight179.10 g/mol
Exact Mass178.04
IUPAC Name3-bromo-3-methylhexane
SMILESCCCC(C)(CC)Br
InChIInChI=1S/C7H15Br/c1-4-6-7(3,8)5-2/h4-6H2,1-3H3
InChIKeyXUSOXJJDAVAVIH-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity61

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-Bromo-3-methylhexane?
The IUPAC name of 3-Bromo-3-methylhexane (CID 19851237) is 3-bromo-3-methylhexane.
What is the SMILES notation for 3-Bromo-3-methylhexane?
The canonical SMILES for 3-Bromo-3-methylhexane is CCCC(C)(CC)Br.
What is the InChIKey of 3-Bromo-3-methylhexane?
The InChIKey is XUSOXJJDAVAVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Br/c1-4-6-7(3,8)5-2/h4-6H2,1-3H3.
What are the key properties of 3-Bromo-3-methylhexane?
3-Bromo-3-methylhexane has a molecular weight of 179.10 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Bromo-3-methylhexane is sourced from PubChem (CID 19851237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).