2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid

C10H15NO3 — CID 131802968

IUPAC2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid
SMILESCC/C=C/C/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h3-4,6-7H,2,5,8H2,1H3,(H,11,12)(H,13,14)/b4-3+,7-6+
InChIKeyDEXLXIFDWLXPPY-FZWLCVONSA-N
MW197.23 g/mol
LogP1.10
Rot. Bonds6

About 2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid

2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid (PubChem CID 131802968) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid
PubChem CID131802968
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid
SMILESCC/C=C/C/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h3-4,6-7H,2,5,8H2,1H3,(H,11,12)(H,13,14)/b4-3+,7-6+
InChIKeyDEXLXIFDWLXPPY-FZWLCVONSA-N
XLogP1.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-crotonylglycine
CID 6303498
2-[[(E)-hex-2-enoyl]amino]acetic acid
CID 49797858
2-[[(E)-dodec-2-enoyl]amino]acetic acid
CID 49797857
2-[[(2E)-7,7-dibromohepta-2,6-dienoyl]amino]acetic acid
CID 49797859
Docosahexaenoylglycine
CID 53442581
Pent-3-enoylamino-acetic acid
CID 5935323
Heptenoylglycine
CID 129822181
Glycine, N-(1-oxo-2-butenyl)-
CID 272720
5-Oxo-1,2-dihydropyrrole-2-carboxylic acid
CID 15202857
N-Undec-2-enoylglycine
CID 54032715
Hexenoylglycine
CID 75296755
Methylcrotonylglycine
CID 87265616

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid?
The IUPAC name of 2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid (CID 131802968) is 2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid is CC/C=C/C/C=C/C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid?
The InChIKey is DEXLXIFDWLXPPY-FZWLCVONSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h3-4,6-7H,2,5,8H2,1H3,(H,11,12)(H,13,14)/b4-3+,7-6+.
What are the key properties of 2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid?
2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid has a molecular weight of 197.23 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid is sourced from PubChem (CID 131802968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).