3-Methoxy-3-methylhexane

Details

• Internal ID: 6d8c0f66-b19b-4447-9205-2346945ecde3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: 3-methoxy-3-methylhexane
• SMILES (Canonical): CCCC(C)(CC)OC
• SMILES (Isomeric): CCCC(C)(CC)OC
• InChI: InChI=1S/C8H18O/c1-5-7-8(3,6-2)9-4/h5-7H2,1-4H3
• InChI Key: PCSFHUVPGSODTP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈O
• Molecular Weight: 130.23 g/mol
• Exact Mass: 130.135765193 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 2.50

Synonyms

• Hexane, 3-methoxy-3-methyl-
• 74630-91-4
• ethyl t-amyl methyl ether
• SCHEMBL1490802
• CHEBI:84286
• methyl 3-methylhexan-3-yl ether
• DTXSID00339943
• PCSFHUVPGSODTP-UHFFFAOYSA-N
• 1-Ethyl-1-methylbutyl methyl ether #
• Q27157651

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	97.28%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.09%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	86.48%	87.45%
CHEMBL2996	Q05655	Protein kinase C delta	80.82%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.71%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	80.56%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 560189
• LOTUS: LTS0095460
• wikiData: Q27157651