2-bromo-N-[(E)-octadec-9-enyl]acetamide

C20H38BrNO — CID 25125277

IUPAC2-bromo-N-[(E)-octadec-9-enyl]acetamide
SMILESCCCCCCCC/C=C/CCCCCCCCNC(=O)CBr
InChIInChI=1S/C20H38BrNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(23)19-21/h9-10H,2-8,11-19H2,1H3,(H,22,23)/b10-9+
InChIKeyPVENZGXPQASKKJ-MDZDMXLPSA-N
MW388.43 g/mol
LogP6.53
Rot. Bonds17

About 2-bromo-N-[(E)-octadec-9-enyl]acetamide

2-bromo-N-[(E)-octadec-9-enyl]acetamide (PubChem CID 25125277) has the molecular formula C20H38BrNO and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-bromo-N-[(E)-octadec-9-enyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-octadec-9-enyl]acetamide
PubChem CID25125277
Molecular FormulaC20H38BrNO
Molecular Weight388.43 g/mol
Exact Mass387.21
IUPAC Name2-bromo-N-[(E)-octadec-9-enyl]acetamide
SMILESCCCCCCCC/C=C/CCCCCCCCNC(=O)CBr
InChIInChI=1S/C20H38BrNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(23)19-21/h9-10H,2-8,11-19H2,1H3,(H,22,23)/b10-9+
InChIKeyPVENZGXPQASKKJ-MDZDMXLPSA-N
XLogP6.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 56.53
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

4-bromo-N-octadec-9-enylbutanamide
CID 175604504
(Z)-N-dodecyldocos-13-enamide
CID 87733981
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
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182
(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 2-bromo-N-[(E)-octadec-9-enyl]acetamide?
The IUPAC name of 2-bromo-N-[(E)-octadec-9-enyl]acetamide (CID 25125277) is 2-bromo-N-[(E)-octadec-9-enyl]acetamide.
What is the SMILES notation for 2-bromo-N-[(E)-octadec-9-enyl]acetamide?
The canonical SMILES for 2-bromo-N-[(E)-octadec-9-enyl]acetamide is CCCCCCCC/C=C/CCCCCCCCNC(=O)CBr.
What is the InChIKey of 2-bromo-N-[(E)-octadec-9-enyl]acetamide?
The InChIKey is PVENZGXPQASKKJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H38BrNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(23)19-21/h9-10H,2-8,11-19H2,1H3,(H,22,23)/b10-9+.
What are the key properties of 2-bromo-N-[(E)-octadec-9-enyl]acetamide?
2-bromo-N-[(E)-octadec-9-enyl]acetamide has a molecular weight of 388.43 g/mol, XLogP of 6.53, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-octadec-9-enyl]acetamide is sourced from PubChem (CID 25125277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).