[(E)-undec-2-enyl] 6-bromohexanoate

C17H31BrO2 — CID 5353132

IUPAC[(E)-undec-2-enyl] 6-bromohexanoate
SMILESCCCCCCCC/C=C/COC(=O)CCCCCBr
InChIInChI=1S/C17H31BrO2/c1-2-3-4-5-6-7-8-9-13-16-20-17(19)14-11-10-12-15-18/h9,13H,2-8,10-12,14-16H2,1H3/b13-9+
InChIKeyFXIDHPHTLPRIER-UKTHLTGXSA-N
MW347.34 g/mol
LogP5.79
Rot. Bonds14

About [(E)-undec-2-enyl] 6-bromohexanoate

[(E)-undec-2-enyl] 6-bromohexanoate (PubChem CID 5353132) has the molecular formula C17H31BrO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is [(E)-undec-2-enyl] 6-bromohexanoate.

Molecular Properties

Compound Name[(E)-undec-2-enyl] 6-bromohexanoate
PubChem CID5353132
Molecular FormulaC17H31BrO2
Molecular Weight347.34 g/mol
Exact Mass346.15
IUPAC Name[(E)-undec-2-enyl] 6-bromohexanoate
SMILESCCCCCCCC/C=C/COC(=O)CCCCCBr
InChIInChI=1S/C17H31BrO2/c1-2-3-4-5-6-7-8-9-13-16-20-17(19)14-11-10-12-15-18/h9,13H,2-8,10-12,14-16H2,1H3/b13-9+
InChIKeyFXIDHPHTLPRIER-UKTHLTGXSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.34
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-undec-2-enyl] 6-bromohexanoate?
The IUPAC name of [(E)-undec-2-enyl] 6-bromohexanoate (CID 5353132) is [(E)-undec-2-enyl] 6-bromohexanoate.
What is the SMILES notation for [(E)-undec-2-enyl] 6-bromohexanoate?
The canonical SMILES for [(E)-undec-2-enyl] 6-bromohexanoate is CCCCCCCC/C=C/COC(=O)CCCCCBr.
What is the InChIKey of [(E)-undec-2-enyl] 6-bromohexanoate?
The InChIKey is FXIDHPHTLPRIER-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H31BrO2/c1-2-3-4-5-6-7-8-9-13-16-20-17(19)14-11-10-12-15-18/h9,13H,2-8,10-12,14-16H2,1H3/b13-9+.
What are the key properties of [(E)-undec-2-enyl] 6-bromohexanoate?
[(E)-undec-2-enyl] 6-bromohexanoate has a molecular weight of 347.34 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-2-enyl] 6-bromohexanoate is sourced from PubChem (CID 5353132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).