Ketcher 06171916062D 1   1.00000     0.00000     0

  9  8  0     0  0            999 V2000
   15.3809   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5149   -3.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2469   -3.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6488   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3809   -5.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1130   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2469   -2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7828   -3.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6488   -5.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  5  1  0     0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  4  9  1  0     0  0
M  END
> <ID>
CHEBI:141559

> <NAME>
2,3,5-trimethylhexane

> <DEFINITION>
An alkane that is hexane substituted by a methyl group at positions 2,3 and 5.

> <STAR>
3

> <IUPAC_NAME>
2,3,5-trimethylhexane

> <FORMULA>
C9H20

> <MASS>
128.259

> <MONOISOTOPIC_MASS>
128.15650

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3

> <INCHIKEY>
ODGLTLJZCVNPBU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1069-53-0

> <CHEMIDPLUS>
1069-53-0

> <NIST_CHEMISTRY_WEBBOOK>
1069-53-0

> <PUBMED_CITATION>
19025629

$$$$