2,4-Hexadienal, 2-((1R)-1-hydroxy-2-oxopropyl)-, (2E,4E)-

Details

• Internal ID: 54cb62e1-7f0e-44fe-9ade-baccdc925c8b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2E,4E)-2-[(1R)-1-hydroxy-2-oxopropyl]hexa-2,4-dienal
• SMILES (Canonical): CC=CC=C(C=O)C(C(=O)C)O
• SMILES (Isomeric): C/C=C/C=C(/C=O)\[C@H](C(=O)C)O
• InChI: InChI=1S/C9H12O3/c1-3-4-5-8(6-10)9(12)7(2)11/h3-6,9,12H,1-2H3/b4-3+,8-5-/t9-/m0/s1
• InChI Key: VDSLRUXHXCOXFF-LGVBSRDVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 0.30

Synonyms

• 69962-81-8
• JX3K5WP5PN
• NSC-314639
• (+) Avellaneol
• (+)-Avellaneol
• NSC314639
• (+)-(R)-Avellaneol
• 2,4-Hexadienal, 2-((1R)-1-hydroxy-2-oxopropyl)-, (2E,4E)-
• UNII-JX3K5WP5PN
• NSC 314639
• (2E,4E)-2-[(R)-1-Hydroxy-2-oxopropyl]-2,4-hexadienal
• (2E,4E)-2-[(1R)-1-Hydroxy-2-oxopropyl]-2,4-hexadienal

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.89%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.12%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.72%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.18%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.76%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5384220
• LOTUS: LTS0094777
• wikiData: Q77280870