Structure Database (LMSD)
Common Name
12-oxo-PDA
Systematic Name
(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopent-4-eneoctanoic acid
Synonyms
- (9S,13S)-12-oxo-phytodienoic acid
3D model of 12-oxo-PDA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PMTMAFAPLCGXGK-JMTMCXQRSA-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/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1
SMILES (Click to copy)
C(CCCCCCC(=O)O)[C@H]1C=CC(=O)[C@H]1C/C=C\CC
References
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
1
Aromatic Rings
0
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
4.53
Molar Refractivity
85.13
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Created at
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Updated at
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