Ketcher 08061508352D 1   1.00000     0.00000     0

 14 13  0     0  0            999 V2000
   15.4998   -9.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6338   -9.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7678   -9.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9018   -9.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0357   -9.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1698   -9.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3037   -9.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4376   -9.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717   -9.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056   -9.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376  -10.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375  -10.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2678   -8.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2678   -8.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  3  0     0  0
  6  5  1  0     0  0
  7  6  3  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  8  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
M  END
> <ID>
CHEBI:87340

> <NAME>
3,8-dimethyldeca-4,6-diyne-3,8-diol

> <DEFINITION>
An  acetylenic compound that is deca-4,6-diyne substituted by methyl groups at positions 3 and 8 and hydroxy groups at positions 3 and 8 respectively.

> <STAR>
3

> <IUPAC_NAME>
3,8-dimethyldeca-4,6-diyne-3,8-diol

> <FORMULA>
C12H18O2

> <MASS>
194.27010

> <MONOISOTOPIC_MASS>
194.13068

> <CHARGE>
0

> <SMILES>
CCC(C)(O)C#CC#CC(C)(O)CC

> <INCHI>
InChI=1S/C12H18O2/c1-5-11(3,13)9-7-8-10-12(4,14)6-2/h13-14H,5-6H2,1-4H3

> <INCHIKEY>
GLWDRGVPXZBLDS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
6626-33-1

> <REAXYS_REGISTRY_NUMBER>
1238087

> <CHEMIDPLUS>
6626-33-1

> <NIST_CHEMISTRY_WEBBOOK>
6626-33-1

$$$$