Mrv0541 02241217112D          

 18 17  0  0  0  0            999 V2000
    3.5723    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000412

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(=O)OC\C=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-

> <INCHI_KEY>
ARVSCQUZFFSNKF-QINSGFPZSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.3923

> <EXACT_MASS>
252.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.756960139431207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl hexanoate

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.977750548333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043362495161395

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
78.76350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl hexanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000412

> <GENERIC_NAME>
Geranyl hexanoate

$$$$