(2R,3S)-2-ethyl-1,1,3-trimethylcyclohexane

Details

• Internal ID: e100d46f-9071-4fc7-b653-61d81000adb3
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Cycloalkanes
• IUPAC Name: (2R,3S)-2-ethyl-1,1,3-trimethylcyclohexane
• SMILES (Canonical): CCC1C(CCCC1(C)C)C
• SMILES (Isomeric): CC[C@@H]1[C@H](CCCC1(C)C)C
• InChI: InChI=1S/C11H22/c1-5-10-9(2)7-6-8-11(10,3)4/h9-10H,5-8H2,1-4H3/t9-,10+/m0/s1
• InChI Key: WBGMHYJBJYDLTE-VHSXEESVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂
• Molecular Weight: 154.29 g/mol
• Exact Mass: 154.172150702 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.90

Synonyms

There are no found synonyms.

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.60%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.31%	96.09%
CHEMBL206	P03372	Estrogen receptor alpha	91.93%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.96%	97.09%
CHEMBL233	P35372	Mu opioid receptor	89.16%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.72%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.76%	91.11%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.13%	95.27%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.82%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.73%	82.69%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.65%	99.29%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.55%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.15%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	80.12%	90.17%

Plants that contains it

• Passiflora edulis

Cross-Links

• PubChem: 141429339
• LOTUS: LTS0221091
• wikiData: Q105300721