Ketcher 04211515552D 1   1.00000     0.00000     0

 11 10  0     0  0            999 V2000
    4.0852  -24.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513  -24.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173  -24.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834  -24.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493  -24.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154  -24.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815  -24.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1474  -24.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513  -23.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834  -23.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154  -23.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  2  9  1  0     0  0
  4 10  2  0     0  0
  6 11  2  0     0  0
M  END
> <ID>
CHEBI:84966

> <NAME>
ipsdienone

> <DEFINITION>
A member of the class of monoterpene ketones that is octa-2,7-dien-4-one substituted at positions 2 and 6 by methyl and methylidene groups respectively.

> <STAR>
3

> <SYNONYM>
ipsdienone; 2-methyl-6-methylene-2,7-octadien-4-one

> <IUPAC_NAME>
2-methyl-6-methylideneocta-2,7-dien-4-one

> <FORMULA>
C10H14O

> <MASS>
150.21760

> <MONOISOTOPIC_MASS>
150.10447

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-6H,1,4,7H2,2-3H3

> <INCHIKEY>
RPDIIOSMVGHNKJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
539-70-8

> <REAXYS_REGISTRY_NUMBER>
1924646

> <METACYC_ACCESSION>
CPD-15919

> <AGRICOLA_CITATION>
IND22016409

> <PUBMED_CITATION>
20727970; 22101251; 24318848

$$$$