1-Acetyl-4-isopropenylcyclopentene

Details

• Internal ID: bd682892-06f0-4d26-a3d4-6df5a2f158e2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 1-(4-prop-1-en-2-ylcyclopenten-1-yl)ethanone
• SMILES (Canonical): CC(=C)C1CC=C(C1)C(=O)C
• SMILES (Isomeric): CC(=C)C1CC=C(C1)C(=O)C
• InChI: InChI=1S/C10H14O/c1-7(2)9-4-5-10(6-9)8(3)11/h5,9H,1,4,6H2,2-3H3
• InChI Key: BTXSVMBTNJSALB-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O
• Molecular Weight: 150.22 g/mol
• Exact Mass: 150.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.30

Synonyms

• 1-acetyl-4-isopropenyl-cyclopentene
• 1-(4-(prop-1-en-2-yl)cyclopent-1-enyl)ethanone
• SCHEMBL6359659
• BTXSVMBTNJSALB-UHFFFAOYSA-N
• CHEBI:195901
• l-acetyl-4-isopropenylcyclopentene
• DTXSID301228262
• 1-Acetyl-4-isopropenyl-1-cyclopentene
• LMPR0102080001
• 4-Isopropenyl-1-cyclopenten-1-yl methyl ketone
• 1-(4-prop-1-en-2-ylcyclopenten-1-yl)ethanone
• 1-[4-(1-Methylethenyl)-1-cyclopenten-1-yl]ethanone
• 1-[4-(1-Methylethenyl)-1-cyclopenten-1-yl]ethanone, 9CI
• 2704-76-9

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
CHEMBL4040	P28482	MAP kinase ERK2	99.03%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.71%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.71%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	83.90%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.85%	96.95%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 12634575
• LOTUS: LTS0074610
• wikiData: Q104945949