Structure Database (LMSD)
Common Name
iso-12-oxo-PDA
Systematic Name
8-[3-oxo-2-[(Z)-pent-2-enyl]cyclopenten-1-yl]octanoic acid
Synonyms
- 15(Z)-12-oxo-9(13),15-phytodienoic acid
- iso-12-OPDA
- Tetrahydrodicranenone B
3D model of iso-12-oxo-PDA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
RHVWQVSLVMXMBR-CLTKARDFSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-
SMILES (Click to copy)
C(CCCCCCC(=O)O)C1CCC(=O)C=1C/C=C\CC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
1
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
323.41
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
4.82
Molar Refractivity
85.27
Admin
Created at
6th May 2022
Updated at
6th May 2022