Structure Database (LMSD)
Common Name
19-Oxo-all-trans-retinoic acid
Systematic Name
Synonyms
3D model of 19-Oxo-all-trans-retinoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
XTTUSBQFKZWUJV-JHYVTPCUSA-N
InChi (Click to copy)
InChI=1S/C20H26O3/c1-15(13-19(22)23)7-5-9-17(14-21)10-11-18-16(2)8-6-12-20(18,3)4/h5,7,9-11,13-14H,6,8,12H2,1-4H3,(H,22,23)/b7-5+,11-10+,15-13+,17-9-
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C=O)=C(C)CC1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
1
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
350.09
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
4.78
Molar Refractivity
94.15
Admin
Created at
-
Updated at
20th Dec 2022