4-bromo-N-octadec-9-enylbutanamide

C22H42BrNO — CID 175604504

IUPAC4-bromo-N-octadec-9-enylbutanamide
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)CCCBr
InChIInChI=1S/C22H42BrNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-22(25)19-18-20-23/h9-10H,2-8,11-21H2,1H3,(H,24,25)
InChIKeyLGXUPVKRJMDERQ-UHFFFAOYSA-N
MW416.49 g/mol
LogP7.32
Rot. Bonds19

About 4-bromo-N-octadec-9-enylbutanamide

4-bromo-N-octadec-9-enylbutanamide (PubChem CID 175604504) has the molecular formula C22H42BrNO and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-bromo-N-octadec-9-enylbutanamide.

Molecular Properties

Compound Name4-bromo-N-octadec-9-enylbutanamide
PubChem CID175604504
Molecular FormulaC22H42BrNO
Molecular Weight416.49 g/mol
Exact Mass415.24
IUPAC Name4-bromo-N-octadec-9-enylbutanamide
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)CCCBr
InChIInChI=1S/C22H42BrNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-22(25)19-18-20-23/h9-10H,2-8,11-21H2,1H3,(H,24,25)
InChIKeyLGXUPVKRJMDERQ-UHFFFAOYSA-N
XLogP7.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182
2-bromo-N-[(E)-octadec-9-enyl]acetamide
CID 25125277
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(Z)-N-butyloctadec-9-enamide
CID 6436496

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-octadec-9-enylbutanamide?
The IUPAC name of 4-bromo-N-octadec-9-enylbutanamide (CID 175604504) is 4-bromo-N-octadec-9-enylbutanamide.
What is the SMILES notation for 4-bromo-N-octadec-9-enylbutanamide?
The canonical SMILES for 4-bromo-N-octadec-9-enylbutanamide is CCCCCCCCC=CCCCCCCCCNC(=O)CCCBr.
What is the InChIKey of 4-bromo-N-octadec-9-enylbutanamide?
The InChIKey is LGXUPVKRJMDERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42BrNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-22(25)19-18-20-23/h9-10H,2-8,11-21H2,1H3,(H,24,25).
What are the key properties of 4-bromo-N-octadec-9-enylbutanamide?
4-bromo-N-octadec-9-enylbutanamide has a molecular weight of 416.49 g/mol, XLogP of 7.32, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-octadec-9-enylbutanamide is sourced from PubChem (CID 175604504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).