2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid

C16H25Br2NO3 — CID 25242622

IUPAC2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C=C/CCCCCCCCCC=C(Br)Br
InChIInChI=1S/C16H25Br2NO3/c17-14(18)11-9-7-5-3-1-2-4-6-8-10-12-15(20)19-13-16(21)22/h10-12H,1-9,13H2,(H,19,20)(H,21,22)/b12-10+
InChIKeyZLIHRGDEFDFVOK-ZRDIBKRKSA-N
MW439.19 g/mol
LogP4.89
Rot. Bonds13

About 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid

2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid (PubChem CID 25242622) has the molecular formula C16H25Br2NO3 and a molecular weight of 439.19 g/mol. Its IUPAC name is 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid
PubChem CID25242622
Molecular FormulaC16H25Br2NO3
Molecular Weight439.19 g/mol
Exact Mass437.02
IUPAC Name2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C=C/CCCCCCCCCC=C(Br)Br
InChIInChI=1S/C16H25Br2NO3/c17-14(18)11-9-7-5-3-1-2-4-6-8-10-12-15(20)19-13-16(21)22/h10-12H,1-9,13H2,(H,19,20)(H,21,22)/b12-10+
InChIKeyZLIHRGDEFDFVOK-ZRDIBKRKSA-N
XLogP4.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.19
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Carboxymethyl)dimethyl(3-((1-oxoundecenyl)amino)propyl)ammonium hydroxide
CID 44145033
Motualevic Acid C
CID 25242624
2-[[(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoyl]amino]acetic acid
CID 44438287
3-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]propanoic acid
CID 49797779
2-[carboxymethyl-[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid
CID 49797831
2-[[(E)-dodec-2-enoyl]amino]acetic acid
CID 49797857
2-[[(2E)-7,7-dibromohepta-2,6-dienoyl]amino]acetic acid
CID 49797859
2-[[(2E)-12,12-dibromododeca-2,11-dienoyl]amino]acetic acid
CID 49797861
Docosahexaenoylglycine
CID 53442581
Heptenoylglycine
CID 129822181
N-Undec-2-enoylglycine
CID 54032715
Octenoylglycine
CID 129822193

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid?
The IUPAC name of 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid (CID 25242622) is 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid is O=C(O)CNC(=O)/C=C/CCCCCCCCCC=C(Br)Br.
What is the InChIKey of 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid?
The InChIKey is ZLIHRGDEFDFVOK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H25Br2NO3/c17-14(18)11-9-7-5-3-1-2-4-6-8-10-12-15(20)19-13-16(21)22/h10-12H,1-9,13H2,(H,19,20)(H,21,22)/b12-10+.
What are the key properties of 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid?
2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid has a molecular weight of 439.19 g/mol, XLogP of 4.89, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid is sourced from PubChem (CID 25242622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).