Mrv0541 05061309132D          

 14 13  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4919

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC\C=C/C=C/C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+

> <INCHI_KEY>
OPCRGEVPIBLWAY-QNRZBPGKSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.263920253490813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.961107964666666

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805476530816901

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.205200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4Z)-2,4-decadienoate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4919

> <NAME>
Ethyl 2Z,4E-decadienoic acid

> <CAS>
3025-30-7

> <SYNONYMS>
Ethyl (2E,4E)-2,4-decadienoate; Ethyl (2E,4Z)-2,4-decadienoate; Ethyl (2E,4Z)-decadienoate; Ethyl (E)-2,(Z)-4-decadienoate; Ethyl (E,Z)-2,4-decadienoate; Ethyl (E,Z)-decadienoate; Ethyl 2,4 (E,Z)-decadienoate; Ethyl 2,4-decadienoate; Ethyl 2-trans-4-cis-decadienoate; Ethyl 2Z,4e-decadienoate; Ethyl 2Z,4e-decadienoic acid; Ethyl ester(2E,4Z)-2,4-Decadienoic acid; Ethyl ester(e,Z)-2,4-decadienoic acid; Ethyl trans-2,cis-4-decadienoate; Ethyl(e,z)-decadienoate; Ethyl-deca-(2E,4Z)-dienoate; FEMA 3148; Pear ester

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

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