Structure Database (LMSD)
Common Name
Isocaproic acid
Systematic Name
4-methyl-pentanoic acid
Synonyms
- Isohexanoic acid
3D model of Isocaproic 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)
FGKJLKRYENPLQH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
SMILES (Click to copy)
CC(C)CCC(=O)O
References
Other Databases
HMDB ID
CHEBI ID
LIPIDBANK ID
DFA7044
PubChem CID
PlantFA ID
PDB ID
Calculated Physicochemical Properties
Heavy Atoms
8
Rings
0
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
127.30
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
1.51
Molar Refractivity
31.71
Admin
Created at
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Updated at
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