Structure Database (LMSD)
Common Name
9S-HpOTrE
Systematic Name
9S-hydroperoxy-10E,12Z,15Z-octadecatrienoic acid
Synonyms
LM ID
LMFA02000018
Formula
Exact Mass
Calculate m/z
310.21441
Sum Composition
Status
Active
3D model of 9S-HpOTrE
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)
RWKJTIHNYSIIHW-MEBVTJQTSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](OO)/C=C/C=C\C/C=C\CC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
344.56
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.59
Molar Refractivity
90.16
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Created at
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Updated at
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