Structure Database (LMSD)

Common Name
1-deoxy-11-oxopentalenic acid
Systematic Name
1-deoxy-11-oxopentalenic acid
Synonyms
LM ID
LMPR0103890003
Status
Active
Exact Mass
Calculate m/z
248.141245
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)
QNHNMKVZFMGGJB-LIEMUPCESA-N
InChi (Click to copy)
InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,15-/m1/s1
SMILES (Click to copy)
C1=C(C(O)=O)[C@]2([H])CC(=O)[C@@H](C)[C@@]32[C@@]1([H])CC(C)(C)C3

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 249.43
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.66
Molar Refractivity 66.93

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Created at
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Updated at
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