Mrv0541 05061306322D          

 24 23  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22  6  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010077

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+

> <INCHI_KEY>
JIGCTXHIECXYRJ-LTGZKZEYSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.5677

> <EXACT_MASS>
338.318480588

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69599824016343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate

> <ALOGPS_LOGP>
8.22

> <JCHEM_LOGP>
7.479675700333335

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434723599962

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
105.38879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010077

> <GENERIC_NAME>
Phytyl acetate

$$$$