2-(Hex-3-enyl)cyclopentan-1-one

Details

• Internal ID: 126bb5d1-7cfe-4cfd-aea9-b0ff8282a644
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 2-[(E)-hex-3-enyl]cyclopentan-1-one
• SMILES (Canonical): CCC=CCCC1CCCC1=O
• SMILES (Isomeric): CC/C=C/CCC1CCCC1=O
• InChI: InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h3-4,10H,2,5-9H2,1H3/b4-3+
• InChI Key: RCJIQNYPBKOVOC-ONEGZZNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O
• Molecular Weight: 166.26 g/mol
• Exact Mass: 166.135765193 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.60

Synonyms

• 2-(Hex-3-enyl)cyclopentan-1-one
• 2-(3-Hexenyl)cyclopentanone
• EINECS 268-701-6
• 68133-74-4
• Cyclopentanone, 2-(3-hexenyl)-
• Cyclopentanone, 2-(3-hexen-1-yl)-
• 2 - (hex - 3 - enyl)cyclopentan - 1 - one
• RCJIQNYPBKOVOC-ONEGZZNKSA-N
• (E)-2-(hex-3-enyl)cyclopentanone
• 2-(2-HEXENYL)-CYCLOPENTANONE
• AKOS006274812

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.77%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.29%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.99%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.58%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.42%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.17%	92.62%

Plants that contains it

• Actaea cimicifuga
• Actaea dahurica
• Actaea simplex

Cross-Links

• PubChem: 6437472
• NPASS: NPC115301