4-(bromomethyl)-2-methylundecane

C13H27Br — CID 66049402

IUPAC4-(bromomethyl)-2-methylundecane
SMILESCCCCCCCC(CBr)CC(C)C
InChIInChI=1S/C13H27Br/c1-4-5-6-7-8-9-13(11-14)10-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyFINOHQVJEDGBRE-UHFFFAOYSA-N
MW263.26 g/mol
LogP5.40
Rot. Bonds9

About 4-(bromomethyl)-2-methylundecane

4-(bromomethyl)-2-methylundecane (PubChem CID 66049402) has the molecular formula C13H27Br and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methylundecane.

Molecular Properties

Compound Name4-(bromomethyl)-2-methylundecane
PubChem CID66049402
Molecular FormulaC13H27Br
Molecular Weight263.26 g/mol
Exact Mass262.13
IUPAC Name4-(bromomethyl)-2-methylundecane
SMILESCCCCCCCC(CBr)CC(C)C
InChIInChI=1S/C13H27Br/c1-4-5-6-7-8-9-13(11-14)10-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyFINOHQVJEDGBRE-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.26
LogP ≤ 55.40
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

4-ethyl-2-methyldecane
CID 19893744
(5S)-5-(bromomethyl)undecane
CID 86333132
4-(bromomethyl)tridecane
CID 66049847
2-(2-methylpropyl)undecan-1-ol
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2-(2-methylpropyl)decan-1-amine
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4-(chloromethyl)-2-methyltridecane
CID 66035866
2-(bromomethyl)octan-1-ol
CID 13412266
2-(2-methylpropyl)heptan-1-ol
CID 66058548
2-(2-methylpropyl)heptan-1-amine
CID 62505521
2,4-dimethylpentane;ethane;heptane
CID 153392396
N-methyl-2-(2-methylpropyl)nonan-1-amine
CID 63496028
2,4,5-trimethyldodecane
CID 123969029

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methylundecane?
The IUPAC name of 4-(bromomethyl)-2-methylundecane (CID 66049402) is 4-(bromomethyl)-2-methylundecane.
What is the SMILES notation for 4-(bromomethyl)-2-methylundecane?
The canonical SMILES for 4-(bromomethyl)-2-methylundecane is CCCCCCCC(CBr)CC(C)C.
What is the InChIKey of 4-(bromomethyl)-2-methylundecane?
The InChIKey is FINOHQVJEDGBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27Br/c1-4-5-6-7-8-9-13(11-14)10-12(2)3/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-(bromomethyl)-2-methylundecane?
4-(bromomethyl)-2-methylundecane has a molecular weight of 263.26 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methylundecane is sourced from PubChem (CID 66049402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).