Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020116
Common Nametrimethyl acrylic acid
Systematic Name2,3-dimethyl-2-butenoic Acid
Synonyms-
Exact Mass
114.0681 (neutral)    Calculate m/z:
FormulaC6H10O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 6:1
LIPIDBANK IDDFA7084
PubChem CID535246
InChIKeyUAXOELSVPTZZQG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H10O2/c1-4(2)5(3)6(7)8/h1-3H3,(H,7,8)
Click to highlight InChI
SMILES
C/C(/C)=C(\C)/C(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
124.66Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.43Molar
Refractivity
31.68