methyl (2R)-2,7-dimethyloct-6-enoate

Details

• Internal ID: 87552b99-478c-4d5c-a08d-ca7d4b589f5c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl (2R)-2,7-dimethyloct-6-enoate
• SMILES (Canonical): CC(CCCC=C(C)C)C(=O)OC
• SMILES (Isomeric): C[C@H](CCCC=C(C)C)C(=O)OC
• InChI: InChI=1S/C11H20O2/c1-9(2)7-5-6-8-10(3)11(12)13-4/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1
• InChI Key: PCSUEYYJYRJKHF-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.27 g/mol
• Exact Mass: 184.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50

Synonyms

There are no found synonyms.

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	93.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.17%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.70%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.09%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.93%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.83%	94.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.12%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.41%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.13%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	83.02%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.34%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.93%	94.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.39%	87.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.08%	89.50%

Plants that contains it

• Juniperus sabina

Cross-Links

• PubChem: 163009702
• LOTUS: LTS0148784
• wikiData: Q105205982