Structure Database (LMSD)

Common Name
3,3-dimethyl-butanoic acid
Systematic Name
3,3-dimethyl-butanoic acid
Synonyms
LM ID
LMFA01020079
Status
Active
Exact Mass
Calculate m/z
116.08373
Formula
C6H12O2
Abbrev
FA 6:0
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
Download as...
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)
MLMQPDHYNJCQAO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)
SMILES (Click to copy)
CC(C)(C)CC(=O)O

References

Other Databases

CHEBI ID
38647
LIPIDBANK ID
DFA7047
PubChem CID
14057

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
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
-
Updated at
-