Mrv0541 05061309372D          

 20 20  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 13 12  1  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016193

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3

> <INCHI_KEY>
SKZDJVXLRPCFQC-UHFFFAOYSA-N

> <FORMULA>
C18H26O2

> <MOLECULAR_WEIGHT>
274.3978

> <EXACT_MASS>
274.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.45923269141734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyloct-7-en-1-yl 2-phenylacetate

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.0854542176666655

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.086224914183061

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.28699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyloct-7-en-1-yl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016193

> <GENERIC_NAME>
Rhodinyl phenylacetate

$$$$