3,7-Dimethylocta-2,6-dien-1-yl butanoate

Details

• Internal ID: e4fc9289-0d02-48dc-a2ae-a0bfb8631d4b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 3,7-dimethylocta-2,6-dienyl butanoate
• SMILES (Canonical): CCCC(=O)OCC=C(C)CCC=C(C)C
• SMILES (Isomeric): CCCC(=O)OCC=C(C)CCC=C(C)C
• InChI: InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3
• InChI Key: ZSBOMYJPSRFZAL-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30

Synonyms

• 3,7-Dimethyl-2,6-octadienyl Butyrate
• 3,7-dimethylocta-2,6-dien-1-yl butanoate
• 2173-82-2
• NCIOpen2_003399
• DTXSID7047225
• AKOS030228128
• (E)-3,7-dimethylocta-2,6-dienyl butyrate
• D4796
• FT-0626657
• Butyric Acid 3,7-Dimethyl-2,6-octadienyl Ester

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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.22%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.20%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.84%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	89.23%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.16%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.75%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.97%	94.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.76%	82.50%

Plants that contains it

• Thymus camphoratus

Cross-Links

• PubChem: 7796
• LOTUS: LTS0106938
• wikiData: Q81976382