(5S)-5-(bromomethyl)undecane

C12H25Br — CID 86333132

IUPAC(5S)-5-(bromomethyl)undecane
SMILESCCCCCC[C@@H](CBr)CCCC
InChIInChI=1S/C12H25Br/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyPQAMWMMOUKNGEL-LBPRGKRZSA-N
MW249.24 g/mol
LogP5.16
Rot. Bonds9

About (5S)-5-(bromomethyl)undecane

(5S)-5-(bromomethyl)undecane (PubChem CID 86333132) has the molecular formula C12H25Br and a molecular weight of 249.24 g/mol. Its IUPAC name is (5S)-5-(bromomethyl)undecane.

Molecular Properties

Compound Name(5S)-5-(bromomethyl)undecane
PubChem CID86333132
Molecular FormulaC12H25Br
Molecular Weight249.24 g/mol
Exact Mass248.11
IUPAC Name(5S)-5-(bromomethyl)undecane
SMILESCCCCCC[C@@H](CBr)CCCC
InChIInChI=1S/C12H25Br/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyPQAMWMMOUKNGEL-LBPRGKRZSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.24
LogP ≤ 55.16
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-(bromomethyl)tridecane
CID 66049847
4-(bromomethyl)octane
CID 24880888
azane;4-(bromomethyl)octane
CID 88699989
2-(bromomethyl)octan-1-ol
CID 13412266
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
16-butylhentriacontane
CID 91509035
6-butylhenicosane
CID 91802566
4-(bromomethyl)-2-methylundecane
CID 66049402
11-pentylheptacosane
CID 91575569
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(bromomethyl)undecane?
The IUPAC name of (5S)-5-(bromomethyl)undecane (CID 86333132) is (5S)-5-(bromomethyl)undecane.
What is the SMILES notation for (5S)-5-(bromomethyl)undecane?
The canonical SMILES for (5S)-5-(bromomethyl)undecane is CCCCCC[C@@H](CBr)CCCC.
What is the InChIKey of (5S)-5-(bromomethyl)undecane?
The InChIKey is PQAMWMMOUKNGEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H25Br/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (5S)-5-(bromomethyl)undecane?
(5S)-5-(bromomethyl)undecane has a molecular weight of 249.24 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(bromomethyl)undecane is sourced from PubChem (CID 86333132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).