Mrv1652304041818122D          

 13 12  0  0  0  0            999 V2000
 9988.0692 9987.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.3549 9987.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6391 9987.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9236 9987.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.2058 9987.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4904 9987.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7750 9987.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.7855 9987.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5017 9987.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2159 9987.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.0692 9986.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.7855 9986.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5017 9986.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005920

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(CC\C=C\CC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+

> <INCHI_KEY>
BOALWZNGHWYCRG-BQYQJAHWSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.295

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.514429202059816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-7,7-diethoxyhept-3-ene

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.1840497933333336

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.014054151169007

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
57.19440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-7,7-diethoxyhept-3-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-HEPTENAL DIETHYL ACETAL

> <CAS>
977044-50-0

$$$$