Structure Database (LMSD)
Common Name
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid
Systematic Name
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid
Synonyms
LM ID
LMFA01050122
Formula
Exact Mass
Calculate m/z
358.271925
Sum Composition
Status
Curated
3D model of 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid
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
String Representations
InChiKey (Click to copy)
IEEBTNFNSJRPDT-FOCLMDBBSA-N
InChi (Click to copy)
InChI=1S/C20H38O5/c1-3-5-9-13-18(22)19(25-4-2)16-15-17(21)12-10-7-6-8-11-14-20(23)24/h15-19,21-22H,3-14H2,1-2H3,(H,23,24)/b16-15+
SMILES (Click to copy)
C(=C/C(OCC)C(O)CCCCC)\C(O)CCCCCCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
17
Van der Waals Molecular Volume
393.23
Topological Polar Surface Area
86.99
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
5.21
Molar Refractivity
102.69
Admin
Created at
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Updated at
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