Mrv0541 02231219172D          

 20 19  0  0  0  0            999 V2000
    5.3616   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9340   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6484   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3629   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5063   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2208   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9352   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6498   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3642   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -6.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6498   -6.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787   -6.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918   -6.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9340   -6.1509    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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 20  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035286

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3

> <INCHI_KEY>
IZJRIIWUSIGEAJ-UHFFFAOYSA-N

> <FORMULA>
C19H38O

> <MOLECULAR_WEIGHT>
282.5044

> <EXACT_MASS>
282.292265838

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.06199054729012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,10,14-tetramethylpentadecanal

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
7.057441427666667

> <ALOGPS_LOGS>
-7.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.071844084684145

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014270722238557

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
89.77749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pristanal

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pristanal

> <CAS>
105373-75-9

$$$$