Structure Database (LMSD)
Common Name
trans-beta-damascenone
Systematic Name
1-[2,6,6-Trimethyl-1,3-cyclohexadien-1-yl]-2E-buten-1-one
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of trans-beta-damascenone
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
String Representations
InChiKey (Click to copy)
POIARNZEYGURDG-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
SMILES (Click to copy)
C1C=CC(C)=C(C(/C=C/C)=O)C1(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
14
Rings
1
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
219.33
Topological Polar Surface Area
17.07
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
1
logP
3.43
Molar Refractivity
60.06
Admin
Created at
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Updated at
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