9-bromo-9-methylhenicosane

C22H45Br — CID 155906452

IUPAC9-bromo-9-methylhenicosane
SMILESCCCCCCCCCCCCC(C)(Br)CCCCCCCC
InChIInChI=1S/C22H45Br/c1-4-6-8-10-12-13-14-15-17-19-21-22(3,23)20-18-16-11-9-7-5-2/h4-21H2,1-3H3
InChIKeyRWAJHAAFLYOGPS-UHFFFAOYSA-N
MW389.51 g/mol
LogP9.20
Rot. Bonds18

About 9-bromo-9-methylhenicosane

9-bromo-9-methylhenicosane (PubChem CID 155906452) has the molecular formula C22H45Br and a molecular weight of 389.51 g/mol. Its IUPAC name is 9-bromo-9-methylhenicosane.

Molecular Properties

Compound Name9-bromo-9-methylhenicosane
PubChem CID155906452
Molecular FormulaC22H45Br
Molecular Weight389.51 g/mol
Exact Mass388.27
IUPAC Name9-bromo-9-methylhenicosane
SMILESCCCCCCCCCCCCC(C)(Br)CCCCCCCC
InChIInChI=1S/C22H45Br/c1-4-6-8-10-12-13-14-15-17-19-21-22(3,23)20-18-16-11-9-7-5-2/h4-21H2,1-3H3
InChIKeyRWAJHAAFLYOGPS-UHFFFAOYSA-N
XLogP9.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.51
LogP ≤ 59.20
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'}

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Related Compounds

7,13-dibromo-13-methyltricosane
CID 175049458
12-bromo-12-undecyltricosane
CID 88743185
1,1,1-tribromononadecane
CID 118275809
1,1,1-tribromopentadecane
CID 118275781
7-bromo-2,7-dimethyl-2-pentyldecanal
CID 90182766
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
16,16,21,21-tetramethylhexatriacontane
CID 174880889
2,2-dimethylpropane;heptane
CID 144531055
5-butyl-5-methylpentadecane
CID 174700907
2,2-dimethylundecane;hydrobromide
CID 172814192
azane;2,2-dimethylundecane
CID 172735807

Frequently Asked Questions

What is the IUPAC name of 9-bromo-9-methylhenicosane?
The IUPAC name of 9-bromo-9-methylhenicosane (CID 155906452) is 9-bromo-9-methylhenicosane.
What is the SMILES notation for 9-bromo-9-methylhenicosane?
The canonical SMILES for 9-bromo-9-methylhenicosane is CCCCCCCCCCCCC(C)(Br)CCCCCCCC.
What is the InChIKey of 9-bromo-9-methylhenicosane?
The InChIKey is RWAJHAAFLYOGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45Br/c1-4-6-8-10-12-13-14-15-17-19-21-22(3,23)20-18-16-11-9-7-5-2/h4-21H2,1-3H3.
What are the key properties of 9-bromo-9-methylhenicosane?
9-bromo-9-methylhenicosane has a molecular weight of 389.51 g/mol, XLogP of 9.20, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-9-methylhenicosane is sourced from PubChem (CID 155906452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).