Mrv0541 05061309082D          

 17 16  0  0  0  0            999 V2000
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  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  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015313

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCOC(=O)CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-3-5-7-8-9-10-11-12-13-15(16)17-14-6-4-2/h3H,1,4-14H2,2H3

> <INCHI_KEY>
GRAORJFMGCQWRN-UHFFFAOYSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.3816

> <EXACT_MASS>
240.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.27386108572087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl undec-10-enoate

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.1995445369999995

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727556391794

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.76539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl undec-10-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015313

> <GENERIC_NAME>
Butyl 10-undecenoate

$$$$