Mrv1652305271900312D          

 12 11  0  0  0  0            999 V2000
    9.4475   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1619   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3054   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0199   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7343   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4488   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1633   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8778   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1633   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7330   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016401

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+

> <INCHI_KEY>
WXBXVVIUZANZAU-CMDGGOBGSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.972718187788033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-dec-2-enoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.5869942773333325

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
50.570899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-decenoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016401

> <GENERIC_NAME>
2-Decenoic acid

$$$$