Structure Database (LMSD)

Common Name
methyl 2Z,8Z-nonadien-4,6-diynoate
Systematic Name
methyl 2Z,8Z-nonadien-4,6-diynoate
Synonyms
LM ID
LMFA01031156
Formula
C10H8O2
Exact Mass
Calculate m/z
160.05243
Sum Composition
FA 10:6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Erigeron philadelphicus (#72930)
Magnoliopsida (#3398)
Isomeric epoxides of matricaria ester from erigeron philadelphicus,
Phytochemistry, 1986

String Representations

InChiKey (Click to copy)
NKASLWMHBKLOBW-HJWRWDBZSA-N
InChi (Click to copy)
InChI=1S/C10H8O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3,8-9H,1H2,2H3/b9-8-
SMILES (Click to copy)
C(=C/C#CC#CC=C)/C(=O)OC

Other Databases

PubChem CID
137323798

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 180.66
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 0.91
Molar Refractivity 46.91

Admin

Created at
-
Updated at
6th Jun 2022