Structure Database (LMSD)

Common Name
Ethyl 2-methyl-3,4-pentadienoate
Systematic Name
ethyl 2-methylpenta-3,4-dienoate
Synonyms
LM ID
LMFA07010858
Formula
C8H12O2
Exact Mass
Calculate m/z
140.08373
Sum Composition
SFE 8:2
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)
DDZLNKMWFGDTAX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3
SMILES (Click to copy)
C=C=CC(C)C(OCC)=O

Other Databases

HMDB ID
HMDB0037196
CHEBI ID
195726
PubChem CID
62166

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 156.62
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.81
Molar Refractivity 40.00

Admin

Created at
-
Updated at
6th Jun 2022