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
Main
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
References
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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