Mrv1533007131513592D          

 12 10  0  0  0  0            999 V2000
   -2.2327    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029670

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)O.CCCCC(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16.C3H8O/c1-4-6-7-8(3)5-2;1-3(2)4/h5,8H,2,4,6-7H2,1,3H3;3-4H,1-2H3

> <INCHI_KEY>
KONVERQQNMMJBW-UHFFFAOYSA-N

> <FORMULA>
C11H24O

> <MOLECULAR_WEIGHT>
172.312

> <EXACT_MASS>
172.182715393

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
15.252902774374727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylhept-1-ene; propan-2-ol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.558737667666666

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.6019

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-heptene, 3-methyl-; isopropyl alcohol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029670

> <GENERIC_NAME>
6,10-dihydromyrcenol

$$$$