5282665
  CDK     1106201723

 10  9  0  0  0  0  0  0  0  0999 V2000
    5.2224   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0 
  2 10  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:165365

> <NAME>
3-tert-Butyl-3-butenoic acid

> <STAR>
2

> <IUPAC_NAME>
4,4-dimethyl-3-methylidenepentanoic acid

> <FORMULA>
C8H14O2

> <MASS>
142.198

> <MONOISOTOPIC_MASS>
142.09938

> <CHARGE>
0

> <SMILES>
OC(=O)CC(C(C)(C)C)=C

> <INCHI>
InChI=1S/C8H14O2/c1-6(5-7(9)10)8(2,3)4/h1,5H2,2-4H3,(H,9,10)

> <INCHIKEY>
FDWQCFNUKWFHGX-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020126

$$$$