Structure Database (LMSD)
Common Name
1',2'-Dihydro-4,2'-diketotorulene
Systematic Name
3',4'-Didehydro-1',2'-dihydro-β,psi-carotene-4,2'-dione
Synonyms
3D model of 1',2'-Dihydro-4,2'-diketotorulene
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
References
String Representations
InChiKey (Click to copy)
WVGXAWXOFYFVCL-HXUYHKCISA-N
InChi (Click to copy)
InChI=1S/C40H52O2/c1-30(2)38(41)27-25-35(7)23-15-21-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-22-34(6)24-26-37-36(8)39(42)28-29-40(37,9)10/h11-27,30H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)C)=C(C)C(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
1
Aromatic Rings
Rotatable Bonds
13
Van der Waals Molecular Volume
668.82
Topological Polar Surface Area
34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors
2
logP
10.99
Molar Refractivity
184.19
Admin
Created at
17th Nov 2021
Updated at
29th Nov 2021