(3S)-1-bromo-3-methylundecane

C12H25Br — CID 11230418

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

About (3S)-1-bromo-3-methylundecane

(3S)-1-bromo-3-methylundecane (PubChem CID 11230418) has the molecular formula C12H25Br and a molecular weight of 249.24 g/mol. Its IUPAC name is (3S)-1-bromo-3-methylundecane.

Molecular Properties

Compound Name(3S)-1-bromo-3-methylundecane
PubChem CID11230418
Molecular FormulaC12H25Br
Molecular Weight249.24 g/mol
Exact Mass248.11
IUPAC Name(3S)-1-bromo-3-methylundecane
SMILESCCCCCCCC[C@H](C)CCBr
InChIInChI=1S/C12H25Br/c1-3-4-5-6-7-8-9-12(2)10-11-13/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyMQXSAFCRTCCMSS-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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-bromo-3-methylundecane?
The IUPAC name of (3S)-1-bromo-3-methylundecane (CID 11230418) is (3S)-1-bromo-3-methylundecane.
What is the SMILES notation for (3S)-1-bromo-3-methylundecane?
The canonical SMILES for (3S)-1-bromo-3-methylundecane is CCCCCCCC[C@H](C)CCBr.
What is the InChIKey of (3S)-1-bromo-3-methylundecane?
The InChIKey is MQXSAFCRTCCMSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H25Br/c1-3-4-5-6-7-8-9-12(2)10-11-13/h12H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-1-bromo-3-methylundecane?
(3S)-1-bromo-3-methylundecane 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 (3S)-1-bromo-3-methylundecane is sourced from PubChem (CID 11230418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).