Structure Database (LMSD)
Common Name
9-keto-9-L1-PhytoP
Systematic Name
(E)-11-(2-ethyl-3-oxocyclopent-1-en-1-yl)-9-oxoundec-10-enoic acid
Synonyms
LM ID
LMFA02030081
Formula
Exact Mass
Calculate m/z
306.18311
Sum Composition
Status
Curated
3D model of 9-keto-9-L1-PhytoP
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
String Representations
InChiKey (Click to copy)
PXGMFSNQBZFVIR-ZRDIBKRKSA-N
InChi (Click to copy)
InChI=1S/C18H26O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12H,2-9,11,13H2,1H3,(H,21,22)/b12-10+
SMILES (Click to copy)
O=C(CCCCCCCC(=O)O)/C=C/C1CCC(=O)C=1CC
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
1
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
329.56
Topological Polar Surface Area
71.44
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
4.00
Molar Refractivity
85.66
Admin
Created at
8th May 2025
Updated at
8th May 2025