Structure Database (LMSD)

Common Name
16-HpOTrE
Systematic Name
16-hydroperoxy-9Z,12,14E-octadecatrienoic acid
Synonyms
LM ID
LMFA02000111
Formula
Exact Mass
Calculate m/z
310.21441
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
RKSYUYCKHRVFNL-HSZHZUSHSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-17(22-21)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5,9,11,13,15,17,21H,2,4,6-8,10,12,14,16H2,1H3,(H,19,20)/b5-3-,11-9+,15-13+
SMILES (Click to copy)
C(CCCCCCC(=O)O)/C=C\C/C=C/C=C/C(OO)CC

Other Databases

CHEBI ID
PubChem CID

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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