Mrv0541 05061312402D          

 14 13  0  0  0  0            999 V2000
   -5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021403

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CCOCC=O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3

> <INCHI_KEY>
LMETVDMCIJNNKH-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39986283645002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,7-dimethyloct-6-en-1-yl)oxy]acetaldehyde

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.714548877

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.742200173462845

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172706737131598

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.39650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,7-dimethyloct-6-en-1-yl)oxy]acetaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021403

> <GENERIC_NAME>
[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde

$$$$