Cyclohexene, 1-butyl-

Details

• Internal ID: 368135ca-e97c-4eba-ab21-a30a01c89682
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 1-butylcyclohexene
• SMILES (Canonical): CCCCC1=CCCCC1
• SMILES (Isomeric): CCCCC1=CCCCC1
• InChI: InChI=1S/C10H18/c1-2-3-7-10-8-5-4-6-9-10/h8H,2-7,9H2,1H3
• InChI Key: INNYVOGDZSDNIP-UHFFFAOYSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈
• Molecular Weight: 138.25 g/mol
• Exact Mass: 138.140850574 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.90

Synonyms

• 3282-53-9
• 1-butyl-cyclohexene
• 1-Butyl-1-cyclohexene
• 1-Butylcyclohexene
• DTXSID60186495
• INNYVOGDZSDNIP-UHFFFAOYSA-N

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	94.86%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.21%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	92.91%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.58%	90.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.29%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.34%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.97%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.28%	90.17%

Plants that contains it

• Caryocar coriaceum

Cross-Links

• PubChem: 137878
• LOTUS: LTS0047329
• wikiData: Q83057795