5282667
  CDK     0910211425

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.0804    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0 
  2 12  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:180248

> <NAME>
3-methyl-2-nonenoic acid

> <STAR>
2

> <IUPAC_NAME>
(E)-3-methylnon-2-enoic acid

> <FORMULA>
C10H18O2

> <MASS>
170.252

> <MONOISOTOPIC_MASS>
170.13068

> <CHARGE>
0

> <SMILES>
OC(=O)\C=C(\CCCCCC)/C

> <INCHI>
InChI=1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/b9-8+

> <INCHIKEY>
UOOWECZOWUNYLA-CMDGGOBGSA-N

> <CAS_REGISTRY_NUMBER>
35205-76-6

> <CHEMIDPLUS>
35205-76-6

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020128

$$$$