Mrv0541 02241215092D          

 16 15  0  0  0  0            999 V2000
   15.9987    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB003082

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3

> <INCHI_KEY>
XGQJZNCFDLXSIJ-UHFFFAOYSA-N

> <FORMULA>
C15H30O

> <MOLECULAR_WEIGHT>
226.3981

> <EXACT_MASS>
226.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.273137476732636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecanal

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
5.6533978603333335

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.5572

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecanal

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003082

> <GENERIC_NAME>
Pentadecanal

$$$$