Mrv1572004251601312D          

 16 15  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005620

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C(\C)C(=O)OC(CC)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3/b11-6+

> <INCHI_KEY>
LMBAQNNBRWRROG-IZZDOVSWSA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.333

> <EXACT_MASS>
212.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.20985053581278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octan-3-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.846493930333334

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.850053834846069

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
64.10950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octan-3-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-ETHYLHEXYL TIGLATE

> <CAS>
94133-92-3

$$$$