1,3-Cyclopentadiene, 5,5-dimethyl-2-propyl-

Details

• Internal ID: 107c736f-ccf5-4ede-bd46-be82bd173902
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 5,5-dimethyl-2-propylcyclopenta-1,3-diene
• SMILES (Canonical): CCCC1=CC(C=C1)(C)C
• SMILES (Isomeric): CCCC1=CC(C=C1)(C)C
• InChI: InChI=1S/C10H16/c1-4-5-9-6-7-10(2,3)8-9/h6-8H,4-5H2,1-3H3
• InChI Key: DKACPYQJUACLSX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆
• Molecular Weight: 136.23 g/mol
• Exact Mass: 136.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.60

Synonyms

• DKACPYQJUACLSX-UHFFFAOYSA-N
• 5,5-Dimethyl-2-propyl-1,3-cyclopentadiene #

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
CHEMBL230	P35354	Cyclooxygenase-2	97.81%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.97%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.82%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.73%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.26%	86.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.55%	92.86%
CHEMBL255	P29275	Adenosine A2b receptor	80.39%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.36%	91.11%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.15%	95.00%

Plants that contains it

• Syringa vulgaris

Cross-Links

• PubChem: 572123
• NPASS: NPC115753