Structure Database (LMSD)
Common Name
12,13-EpOME(9)
Systematic Name
12,13-epoxy-9-octadecenoic acid
Synonyms
3D model of 12,13-EpOME(9)
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)
CCPPLLJZDQAOHD-DHZHZOJOSA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+
SMILES (Click to copy)
C(/CC1OC1CCCCC)=C\CCCCCCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
1
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
328.69
Topological Polar Surface Area
49.83
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
5.67
Molar Refractivity
87.54
Admin
Created at
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Updated at
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