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
Active
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
Main
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
References
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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