2-[(2E)-2-butenyl]cyclohexanone

Details

• Internal ID: aa57ae63-cc17-4378-83c6-3ea906c4c38f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 2-[(E)-but-2-enyl]cyclohexan-1-one
• SMILES (Canonical): CC=CCC1CCCCC1=O
• SMILES (Isomeric): C/C=C/CC1CCCCC1=O
• InChI: InChI=1S/C10H16O/c1-2-3-6-9-7-4-5-8-10(9)11/h2-3,9H,4-8H2,1H3/b3-2+
• InChI Key: RNJOUKUODKCLQA-NSCUHMNNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.23 g/mol
• Exact Mass: 152.120115130 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.30

Synonyms

• SCHEMBL24829920
• 2-[(2E)-2-butenyl]cyclohexanone
• AKOS015907489
• 2-[(E)-but-2-enyl]-cyclohexan-1-one

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	93.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.71%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.52%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.48%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.09%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.86%	95.89%

Plants that contains it

• Artemisia monosperma

Cross-Links

• PubChem: 11159422
• LOTUS: LTS0082510
• wikiData: Q104254010