Structure Database (LMSD)

Common Name
4-methyl-hexanoic acid
Systematic Name
4-methyl-hexanoic acid
Synonyms
LM ID
LMFA01020082
Status
Active
Exact Mass
Calculate m/z
130.09938
Formula
C7H14O2
Abbrev
FA 7:0
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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)
DIVCBWJKVSFZKJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
SMILES (Click to copy)
C(C)(CC)CCC(=O)O

References

Other Databases

CHEBI ID
180001
LIPIDBANK ID
DFA7050
PubChem CID
15271

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 144.60
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.90
Molar Refractivity 36.32

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Updated at
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