Mrv0541 02241216072D          

 14 13  0  0  0  0            999 V2000
    2.8863   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    0.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014952

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC(C)(C)CCCC(=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3

> <INCHI_KEY>
DCXXKSXLKWAZNO-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.307547122030137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-6-methylideneoct-7-en-2-yl acetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
2.912690343333332

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.010131903425781

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.516600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-methylideneoct-7-en-2-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014952

> <GENERIC_NAME>
7-Acetoxy-7-methyl-3-methylene-1-octene

$$$$