Structure Database (LMSD)

Common Name
9-NO2-CLA
Systematic Name
9-nitro-9Z,11E-octadecadienoic acid
Synonyms
LM ID
LMFA01120005
Status
Active
Exact Mass
Calculate m/z
325.225309
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
URRNFVDDJZKQGD-LDRANXPESA-N
InChi (Click to copy)
InChI=1S/C18H31NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h8,11,14H,2-7,9-10,12-13,15-16H2,1H3,(H,20,21)/b11-8+,17-14+
SMILES (Click to copy)
C(CCCCCCC/C(/[N+](=O)[O-])=C\C=C\CCCCCC)(=O)O

References

Other Databases

PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 355.56
Topological Polar Surface Area 80.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.49
Molar Refractivity 92.93

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Created at
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Updated at
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