Structure Database (LMSD)

Common Name
abscisic aldehyde
Systematic Name
(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
Synonyms
LM ID
LMPR0103050004
Status
Active
Exact Mass
Calculate m/z
248.141245
Formula


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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)
RIKWDZWVHUIUAM-KICRZJJPSA-N
InChi (Click to copy)
InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1
SMILES (Click to copy)
[C@]1(C(C)(C)CC(=O)C=C1C)(O)/C=C/C(/C)=C\C=O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 268.87
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.65
Molar Refractivity 71.58

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Updated at
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