Structure Database (LMSD)

Common Name
(+)-7-epi--9,10-dihydrojasmonic acid
Systematic Name
(1S,2R)-3-oxo-2-pentyl-cyclopentaneacetic acid
Synonyms
LM ID
LMFA02020005
Status
Active
Exact Mass
Calculate m/z
212.141245
Formula
Abbrev


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)
PQEYTAGBXNEUQL-VHSXEESVSA-N
InChi (Click to copy)
InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10+/m0/s1
SMILES (Click to copy)
C(O)(=O)C[C@H]1[C@@H](CCCCC)C(=O)CC1

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 224.89
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.64
Molar Refractivity 57.62

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Created at
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Updated at
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