Structure Database (LMSD)
Common Name
1'-deoxyabscisic acid
Systematic Name
3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-2Z,4E-pentadienoic acid
Synonyms
3D model of 1'-deoxyabscisic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
String Representations
InChiKey (Click to copy)
FCRACOPGPMPSHN-LXGGSRJLSA-N
InChi (Click to copy)
InChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
SMILES (Click to copy)
C(/C1C(C)(C)CC(=O)C=C1C)=C\C(\C)=C/C(O)=O
Other Databases
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
3.14
Molar Refractivity
71.18
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Created at
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Updated at
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