Structure Database (LMSD)
Common Name
Neryl acetate
Systematic Name
3,7-Dimethyl-2Z,6-octadienyl acetate
Synonyms
3D model of Neryl acetate
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
Level 4 Class
References
String Representations
InChiKey (Click to copy)
HIGQPQRQIQDZMP-FLIBITNWSA-N
InChi (Click to copy)
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
SMILES (Click to copy)
O(C(=O)C)C/C=C(/C)\CC/C=C(\C)/C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
14
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
225.82
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
3.53
Molar Refractivity
59.55
Admin
Created at
-
Updated at
14th Feb 2025