Structure Database (LMSD)

Common Name
Pentalenic acid
Systematic Name
Pentalenic acid
Synonyms
LM ID
LMPR0103890001
Status
Active
Exact Mass
Calculate m/z
250.156895
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)
WBLTVUMJMJIOGQ-YCGCYHNXSA-N
InChi (Click to copy)
InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10+,11-,12-,15+/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@@]3([C@@]([H])(CC[C@H]3C)C(C(O)=O)=C1)CC(C)(C)[C@@H]2O

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 252.07
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.74
Molar Refractivity 68.45

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Created at
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Updated at
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