Pentanedioic acid 2-(1-methylethylidene)-5-methyl ester

Details

• Internal ID: 22de78d7-803e-4ca0-8469-b4fc1ed2fd7a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids
• IUPAC Name: 5-methoxy-5-oxo-2-propan-2-ylidenepentanoic acid
• InChI: InChI=1S/C9H14O4/c1-6(2)7(9(11)12)4-5-8(10)13-3/h4-5H2,1-3H3,(H,11,12)
• InChI Key: OHTIESUYKHMKOD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₄
• Molecular Weight: 186.20 g/mol
• Exact Mass: 186.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.30

Synonyms

• 5-methoxy-5-oxo-2-propan-2-ylidenepentanoic acid
• RefChem:171429
• 5-Methoxy-5-oxo-2-(propan-2-ylidene)pentanoate
• CHEMBL455006
• CHEBI:211326

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	93.07%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.01%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.70%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.41%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.41%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.46%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.94%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.40%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.38%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11019575
• LOTUS: LTS0208822
• wikiData: Q77493149