Structure Database (LMSD)
Common Name
Methyl heptanoate
Systematic Name
methyl heptanoate
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Methyl heptanoate
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)
XNCNNDVCAUWAIT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
SMILES (Click to copy)
COC(=O)CCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
10
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
161.90
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
2.13
Molar Refractivity
40.78
Admin
Created at
-
Updated at
6th Jun 2022