Structure Database (LMSD)
Common Name
n-heptanoyl acetic acid
Systematic Name
2-oxo-nonanoic acid
Synonyms
3D model of n-heptanoyl acetic acid
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
String Representations
InChiKey (Click to copy)
SHDOPXQMNJDYDK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)
SMILES (Click to copy)
C(CCCC)CCC(=O)C(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
12
Rings
0
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
185.35
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
2.00
Molar Refractivity
46.02
Admin
Created at
-
Updated at
-