Mrv1652305261923512D          

 17 16  0  0  0  0            999 V2000
   29.2908  -10.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2880  -10.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5764  -11.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0025  -11.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2894  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5749  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0039  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8605  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7184  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1459  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4329  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4315  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1474  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8618  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7170  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5764  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0025  -11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022963

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
DXNCZXXFRKPEPY-UHFFFAOYSA-N

> <FORMULA>
C13H24O4

> <MOLECULAR_WEIGHT>
244.3273

> <EXACT_MASS>
244.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.95611030507044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tridecanedioic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.6026350176666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.253049650892543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
64.946

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brassylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022963

> <GENERIC_NAME>
1,11-Undecanedicarboxylic acid

$$$$