Mrv0541 02241209402D          

 14 13  0  0  0  0            999 V2000
   -3.2167    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029284

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)\C=C\C=C\C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h5-6,8-11H,3-4,7H2,1-2H3/b6-5-,9-8+,11-10+

> <INCHI_KEY>
KRCQDQXKPOKJOE-APXPRGKNSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.828843727159768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2E,4E,7Z)-deca-2,4,7-trienoate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.5991863079999997

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805481083750782

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.32180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4E,7Z)-deca-2,4,7-trienoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethyl (2E,4E,7Z)-Decatrienoate

> <CAS>
28290-88-2

$$$$