Mrv0541 02241216342D          

 17 16  0  0  0  0            999 V2000
    2.5012    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000411

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9-

> <INCHI_KEY>
SOUKTGNMIRUIQN-ZROIWOOFSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.3657

> <EXACT_MASS>
238.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.36499451406289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
4.375632314666666

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.046211615596145

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
74.11010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000411

> <GENERIC_NAME>
Geranyl 3-methylbutanoate

$$$$