Structure Database (LMSD)
Common Name
Butyl heptanoate
Systematic Name
butyl heptanoate
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Butyl 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)
YPQSPODHFDGVAC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
SMILES (Click to copy)
O(C(CCCCCC)=O)CCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
13
Rings
0
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
213.80
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
3.58
Molar Refractivity
55.12
Admin
Created at
-
Updated at
6th Jun 2022