Mrv0541 05061307512D          

 20 19  0  0  0  0            999 V2000
   -8.0289   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  5  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028521

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H36O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-18H,5-14H2,1-4H3

> <INCHI_KEY>
PTFJEDBJXCZCDO-UHFFFAOYSA-N

> <FORMULA>
C19H36O

> <MOLECULAR_WEIGHT>
280.4885

> <EXACT_MASS>
280.276615774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19099092759531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,10,14-trimethyl-2-methylidenepentadecanal

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
6.965762798666669

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.369595314303118

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
89.58089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10,14-trimethyl-2-methylidenepentadecanal

> <JCHEM_VEBER_RULE>
0

> <NAME>
6,10,14-Trimethyl-2-methylenepentadecanal

> <CAS>
83725-57-9

$$$$