Structure Database (LMSD)

Common Name
Ethyl trans-2-methyl-2-pentenoate
Systematic Name
ethyl (2E)-2-methylpent-2-enoate
Synonyms
LM ID
LMFA07010885
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
SFE 8:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
HYQYCHQAUPHFKX-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h6H,4-5H2,1-3H3/b7-6+
SMILES (Click to copy)
O=C(/C(/C)=C/CC)OCC

Other Databases

HMDB ID
HMDB0032278
CHEBI ID
180291
PubChem CID
6436311

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 159.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.19
Molar Refractivity 41.17

Admin

Created at
-
Updated at
6th Jun 2022