Mrv0541 02241218322D          

 19 18  0  0  0  0            999 V2000
   -3.9317   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -0.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019258

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+

> <INCHI_KEY>
PRNJXUQTUSFYLV-NTCAYCPXSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.403

> <EXACT_MASS>
264.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.80580436117828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
4.748332137999999

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.021490575271526

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.1607

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019258

> <GENERIC_NAME>
(S)-Nerolidyl acetate

$$$$