Mrv0541 01121509582D          

 10  9  0  0  0  0            999 V2000
    4.6090   -2.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -2.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486   -3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618   -2.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751   -3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8716   -2.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5849   -3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <ID>
CHEBI:84237

> <NAME>
3,5-dimethyloctane

> <DEFINITION>
An alkane that is  octane substituted by methyl groups at positions 3 and 5. Metabolite observed in cancer metabolism.

> <STAR>
3

> <IUPAC_NAME>
3,5-dimethyloctane

> <FORMULA>
C10H22

> <MASS>
142.28170

> <MONOISOTOPIC_MASS>
142.17215

> <CHARGE>
0

> <SMILES>
CCCC(C)CC(C)CC

> <INCHI>
InChI=1S/C10H22/c1-5-7-10(4)8-9(3)6-2/h9-10H,5-8H2,1-4H3

> <INCHIKEY>
VRHRGVJOUHJULC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
15869-93-9

> <REAXYS_REGISTRY_NUMBER>
1696983

> <CHEMIDPLUS>
15869-93-9

> <PUBMED_CITATION>
25518943

$$$$