Benzenepropanoic acid, 2-butyl ester

Details

• Internal ID: 2983006a-dc6b-4d62-99bd-c01392bfe0ba
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: butan-2-yl 3-phenylpropanoate
• SMILES (Canonical): CCC(C)OC(=O)CCC1=CC=CC=C1
• SMILES (Isomeric): CCC(C)OC(=O)CCC1=CC=CC=C1
• InChI: InChI=1S/C13H18O2/c1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
• InChI Key: WSCMURDYEUVWJE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30

Synonyms

• WSCMURDYEUVWJE-UHFFFAOYSA-N
• Benzenepropanoic acid, 2-butyl 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
CHEMBL2581	P07339	Cathepsin D	98.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.31%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.13%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	86.75%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.59%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.55%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.22%	94.62%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.64%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.61%	94.73%

Plants that contains it

• Baccharis dracunculifolia

Cross-Links

• PubChem: 562005
• LOTUS: LTS0071153
• wikiData: Q104667234