Mrv1572004251603302D          

 15 14  0  0  0  0            999 V2000
   -3.9849    2.9980    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
   -3.9849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    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
    1.0164   -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
   -3.2704   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006921

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h7-8H,3-6,9-10H2,1-2H3/b8-7-

> <INCHI_KEY>
LRQNQAVSERJKNU-FPLPWBNLSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.723925808147108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-non-3-en-1-yl acetate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.1073690246666663

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9944855647146955

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.40800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-non-3-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
CIS-3-NONENYL ACETATE

> <CAS>
13049-88-2

> <SYNONYMS>
Acetic acid;non-3-en-1-ol

$$$$