Mrv0541 05061310192D          

 18 17  0  0  0  0            999 V2000
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031625

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11-

> <INCHI_KEY>
PFVYLGTZGQUUOT-KAMYIIQDSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.3923

> <EXACT_MASS>
252.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.034952823222753

> <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 2-ethylbutanoate

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.076168161666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.082057928134126

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
78.737

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
Geranyl 2-ethylbutyrate

> <CAS>
73019-14-4

$$$$