Mrv1572004221605402D          

 19 18  0  0  0  0            999 V2000
   -2.0329   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -5.9664    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
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -7.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019384

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(/[H])CC\C([H])=C(/[H])C(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3/b8-7-,12-11+

> <INCHI_KEY>
GCIRJCKOUVCUBZ-OFALOCIGSA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.333

> <EXACT_MASS>
212.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.705972155433603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6Z)-1,1-diethoxynona-2,6-diene

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.095874392666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.038960870532635

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
67.24860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6Z)-1,1-diethoxynona-2,6-diene

> <JCHEM_VEBER_RULE>
1

> <NAME>
(2E,6Z)-1,1-diethoxynona-2,6-diene

> <CAS>
67674-36-6

$$$$