Ketcher 06231611072D 1   1.00000     0.00000     0

 14 13  0     0  0            999 V2000
    2.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3 14  1  0     0  0
  4  6  1  0     0  0
  5 12  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 13  1  0     0  0
 12 14  1  0     0  0
 13 14  1  0     0  0
M  END
> <ID>
CHEBI:132281

> <NAME>
4-methyltridecane

> <DEFINITION>
A branched alkane consisting of tridecane bearing a single methyl substituent at position 4.

> <STAR>
3

> <IUPAC_NAME>
4-methyltridecane

> <FORMULA>
C14H30

> <MASS>
198.389

> <MONOISOTOPIC_MASS>
198.23475

> <CHARGE>
0

> <SMILES>
CCCCCCCCCC(C)CCC

> <INCHI>
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3

> <INCHIKEY>
BPHJCXVZYVVFBT-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
26730-12-1

> <REAXYS_REGISTRY_NUMBER>
1733870

> <CHEMIDPLUS>
26730-12-1

> <NIST_CHEMISTRY_WEBBOOK>
26730-12-1

> <PUBMED_CITATION>
21448706

$$$$