1-bromo-8-methylhexacosane

C27H55Br — CID 135062216

IUPAC1-bromo-8-methylhexacosane
SMILESCCCCCCCCCCCCCCCCCCC(C)CCCCCCCBr
InChIInChI=1S/C27H55Br/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-27(2)25-22-19-17-20-23-26-28/h27H,3-26H2,1-2H3
InChIKeyZYOYIBKUEJVWQQ-UHFFFAOYSA-N
MW459.64 g/mol
LogP11.01
Rot. Bonds24

About 1-bromo-8-methylhexacosane

1-bromo-8-methylhexacosane (PubChem CID 135062216) has the molecular formula C27H55Br and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-bromo-8-methylhexacosane.

Molecular Properties

Compound Name1-bromo-8-methylhexacosane
PubChem CID135062216
Molecular FormulaC27H55Br
Molecular Weight459.64 g/mol
Exact Mass458.35
IUPAC Name1-bromo-8-methylhexacosane
SMILESCCCCCCCCCCCCCCCCCCC(C)CCCCCCCBr
InChIInChI=1S/C27H55Br/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-27(2)25-22-19-17-20-23-26-28/h27H,3-26H2,1-2H3
InChIKeyZYOYIBKUEJVWQQ-UHFFFAOYSA-N
XLogP11.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-8-methylhexacosane 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-8-methylhexacosane?
The IUPAC name of 1-bromo-8-methylhexacosane (CID 135062216) is 1-bromo-8-methylhexacosane.
What is the SMILES notation for 1-bromo-8-methylhexacosane?
The canonical SMILES for 1-bromo-8-methylhexacosane is CCCCCCCCCCCCCCCCCCC(C)CCCCCCCBr.
What is the InChIKey of 1-bromo-8-methylhexacosane?
The InChIKey is ZYOYIBKUEJVWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55Br/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-27(2)25-22-19-17-20-23-26-28/h27H,3-26H2,1-2H3.
What are the key properties of 1-bromo-8-methylhexacosane?
1-bromo-8-methylhexacosane has a molecular weight of 459.64 g/mol, XLogP of 11.01, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-methylhexacosane is sourced from PubChem (CID 135062216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).