Metabolomics Structure Database

 
MW REGNO: 50671
Common Name:cis-1,2-dihydro-3-ethylcatechol
Systematic Name:rel-(1R,2S)-3-ethylcyclohexa-3,5-diene-1,2-diol
RefMet Name:cis-1,2-Dihydro-3-ethylcatechol
Synonyms:cis-1,2-dihydro-3-ethylcatechol [PubChem Synonyms]
Exact Mass:
140.0837 (neutral)    Calculate m/z:
Formula:C8H12O2
InChIKey:BACDCBUEYBFLFV-JGVFFNPUSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Alcohols and polyols [C0000129]
ClassyFire direct parent:Cyclic alcohols and derivatives [C0001292]
SMILES:CCC1=CC=C[C@@H]([C@@H]1O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:441155
CHEBI ID:16843
MetaCyc ID:CIS-12-DIHYDRO-3-ETHYLCATECHOL

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 146.90 Å3 molecule-1  
Toplogical Polar Sufrace Area: 40.46 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 2  
logP: 1.19  
Molar Refractivity: 40.55  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 4  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

  logo