Structure Database (LMSD)
Common Name
Geranyl acetoacetate
Systematic Name
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-oxobutanoate
Synonyms
LM ID
LMFA07010896
Formula
Exact Mass
Calculate m/z
238.156895
Sum Composition
Status
Active
3D model of Geranyl acetoacetate
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)
RYILZWKGLGVPOC-WQLSENKSSA-N
InChi (Click to copy)
InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8-
SMILES (Click to copy)
C/C(=C\CC/C(=C\COC(=O)CC(=O)C)/C)/C
References
Calculated Physicochemical Properties
Heavy Atoms
17
Rings
0
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
266.57
Topological Polar Surface Area
43.37
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
3.49
Molar Refractivity
69.17
Admin
Created at
-
Updated at
6th Jun 2022