Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020099
Common Name2,2-dimethyl-3-butenoic acid
Systematic Name2,2-dimethyl-3-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 IDDFA7067
PubChem CID139122
InChIKeySCFWAOWWAANBPY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H10O2/c1-4-6(2,3)5(7)8/h4H,1H2,2-3H3,(H,7,8)
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SMILES
C=CC(C)(C)C(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
124.66Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.28Molar
Refractivity
31.61