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
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
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
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Created at
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Updated at
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