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
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
Main
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
References
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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