2-Hex-1-enylbenzoic acid

Details

• Internal ID: e42548e6-9a5c-49d7-b491-1a6e139693dc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-hex-1-enylbenzoic acid
• SMILES (Canonical): CCCCC=CC1=CC=CC=C1C(=O)O
• SMILES (Isomeric): CCCCC=CC1=CC=CC=C1C(=O)O
• InChI: InChI=1S/C13H16O2/c1-2-3-4-5-8-11-9-6-7-10-12(11)13(14)15/h5-10H,2-4H2,1H3,(H,14,15)
• InChI Key: ALSAAXANUQAORF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₂
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.60

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
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.80%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.59%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.78%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.96%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.91%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.60%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.71%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.82%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.94%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	82.77%	90.17%

Plants that contains it

• Solanum stuckertii

Cross-Links

• PubChem: 53649540
• LOTUS: LTS0223025
• wikiData: Q104914313