3,5,5-Trimethyl-2-cyclopenten-1-one

Details

• Internal ID: 8380ef02-b00b-49d6-a1a1-72ca87333748
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 3,5,5-trimethylcyclopent-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)C(C1)(C)C
• SMILES (Isomeric): CC1=CC(=O)C(C1)(C)C
• InChI: InChI=1S/C8H12O/c1-6-4-7(9)8(2,3)5-6/h4H,5H2,1-3H3
• InChI Key: AVXVDNJFGZNVAB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O
• Molecular Weight: 124.18 g/mol
• Exact Mass: 124.088815002 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.40

Synonyms

• 24156-95-4
• 2-Cyclopenten-1-one, 3,5,5-trimethyl-
• 3,5,5-Trimethyl-2-cyclopentenone
• 3,5,5-Trimethyl-cyclopent-2-en-1-one
• 3,5,5-trimethylcyclopent-2-en-1-one
• SCHEMBL1867990
• DTXSID40178858
• AVXVDNJFGZNVAB-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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.80%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.93%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.08%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	83.91%	94.75%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.20%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.41%	96.09%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 32240
• NPASS: NPC134901