2-bromo-2,4,4-trimethylpentane

C8H17Br — CID 11435470

IUPAC2-bromo-2,4,4-trimethylpentane
SMILESCC(C)(C)CC(C)(C)Br
InChIInChI=1S/C8H17Br/c1-7(2,3)6-8(4,5)9/h6H2,1-5H3
InChIKeySBJACJNGROKNPT-UHFFFAOYSA-N
MW193.13 g/mol
LogP3.60
Rot. Bonds1

About 2-bromo-2,4,4-trimethylpentane

2-bromo-2,4,4-trimethylpentane (PubChem CID 11435470) has the molecular formula C8H17Br and a molecular weight of 193.13 g/mol. Its IUPAC name is 2-bromo-2,4,4-trimethylpentane.

Molecular Properties

Compound Name2-bromo-2,4,4-trimethylpentane
PubChem CID11435470
Molecular FormulaC8H17Br
Molecular Weight193.13 g/mol
Exact Mass192.05
IUPAC Name2-bromo-2,4,4-trimethylpentane
SMILESCC(C)(C)CC(C)(C)Br
InChIInChI=1S/C8H17Br/c1-7(2,3)6-8(4,5)9/h6H2,1-5H3
InChIKeySBJACJNGROKNPT-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 53.60
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 2-bromo-2,4,4-trimethylpentane?
The IUPAC name of 2-bromo-2,4,4-trimethylpentane (CID 11435470) is 2-bromo-2,4,4-trimethylpentane.
What is the SMILES notation for 2-bromo-2,4,4-trimethylpentane?
The canonical SMILES for 2-bromo-2,4,4-trimethylpentane is CC(C)(C)CC(C)(C)Br.
What is the InChIKey of 2-bromo-2,4,4-trimethylpentane?
The InChIKey is SBJACJNGROKNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Br/c1-7(2,3)6-8(4,5)9/h6H2,1-5H3.
What are the key properties of 2-bromo-2,4,4-trimethylpentane?
2-bromo-2,4,4-trimethylpentane has a molecular weight of 193.13 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,4,4-trimethylpentane is sourced from PubChem (CID 11435470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).