Structure Database (LMSD)
Common Name
Isononanoic acid
Systematic Name
7-methyl-octanoic acid
Synonyms
- 7-methyl caprylic acid
3D model of Isononanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XZOYHFBNQHPJRQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
SMILES (Click to copy)
CC(C)CCCCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
179.20
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
2.68
Molar Refractivity
45.56
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Created at
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Updated at
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