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
Classification
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
Other Databases
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