Mrv1572004251603332D          

 13 11  0  0  0  0            999 V2000
   -2.8579    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  4  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006977

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=O.CCC=CCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O.C2H4O2/c1-2-3-4-5-6-7-8-9;1-2(3)4/h3-4,9H,2,5-8H2,1H3;1H3,(H,3,4)

> <INCHI_KEY>
TULRTRSXPSHWKM-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
16.545506632265088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acetic acid; oct-5-en-1-ol

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.2216749493333334

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.91865250952018

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9595813923358727

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.6555

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid; oct-5-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Z-5-OCTENYL ACETATE

> <CAS>
71978-00-2

> <SYNONYMS>
5Z-Octenyl acetate

$$$$