Mrv1572004251601522D          

 18 17  0  0  0  0            999 V2000
   -3.2704    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005830

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(COC(=O)CC(C)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-NTEUORMPSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.612793024480347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-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>
74.1101

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
GERANYL ISOVALERATE

> <CAS>
109-20-6

> <SYNONYMS>
Geranyl 3-methylbutanoate

$$$$