Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4125
Common Name:	Ethyl 2Z,4E-decadienoic acid
Systematic Name:	ethyl 2E,4Z-decadienoate
Synonyms:	WE(2:0/10:2(2E,4Z)) [PubChem Synonyms]
Exact Mass:	196.1463 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C12H20O2
InChIKey:	OPCRGEVPIBLWAY-QNRZBPGKSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax monoesters [FA0701]
SMILES:	CCCCC/C=CC=CC(=O)OCC
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	225.82 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.30 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	3.53
Molar Refractivity:	59.55
Fraction sp3 Carbons:	0.58
sp3 Carbons:	7

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