Structure Database (LMSD)

Common Name
Isocaproic acid
Systematic Name
4-methyl-pentanoic acid
Synonyms
  • Isohexanoic acid
LM ID
LMFA01020076
Status
Active
Exact Mass
Calculate m/z
116.08373
Formula
C6H12O2
Abbrev
FA 6:0
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

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
HMDB0000689
CHEBI ID
74903
LIPIDBANK ID
DFA7044
PubChem CID
12587
PlantFA ID
10198

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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Updated at
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