Structure Database (LMSD)
Common Name
isogyrinidal
Systematic Name
3,7-Dimethyl-8,11-dioxo-2E,6E,9Z-dodecatrienal
Synonyms
LM ID
LMPR0103010038
Formula
Exact Mass
Calculate m/z
234.125595
Sum Composition
Status
Curated
3D model of isogyrinidal
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Dineutus assimilis
(#1720665)
Insecta
(#50557)
Norsesquiterpenes as defensive toxins of whirligig beetles (Coleoptera: Gyrinidae),
J Chem Ecol, 1975
J Chem Ecol, 1975
DOI:
10.1007/BF00987720
String Representations
InChiKey (Click to copy)
PQXIJIXNDRFJBT-CRLUEARGSA-N
InChi (Click to copy)
InChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3/b8-7-,11-9+,12-6+
SMILES (Click to copy)
C(/C=C(\C)/CC/C=C(\C)/C(=O)/C=C\C(=O)C)(=O)[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
17
Rings
Aromatic Rings
Rotatable Bonds
7
Van der Waals Molecular Volume
261.29
Topological Polar Surface Area
51.21
Hydrogen Bond Donors
Hydrogen Bond Acceptors
3
logP
2.57
Molar Refractivity
67.64
Admin
Created at
6th Dec 2024
Updated at
6th Dec 2024