Mrv1652309272007382D          

 17 16  0  0  0  0            999 V2000
10025.598610025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.315910025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.029710025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.745510025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.461210025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.174910025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.890610025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.606410025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.320010025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.883610025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.168510025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.453610025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.738710025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.023710025.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.308910025.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.593710025.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.308910026.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  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
 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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB010033

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

> <INCHI_KEY>
WQEPLUUGTLDZJY-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.231033831473866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecanoic acid

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
5.812014112666667

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
72.48259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010033

> <GENERIC_NAME>
Pentadecanoic acid

$$$$