Mrv1572004251602332D          

 16 16  0  0  0  0            999 V2000
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587    3.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478    2.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    2.7919    0.0000 O   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
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16  2  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042519

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC1C(CCC1=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O3/c1-3-4-5-6-7-10-11(13(15)16-2)8-9-12(10)14/h10-11H,3-9H2,1-2H3

> <INCHI_KEY>
IPWBXORAIBJDDQ-UHFFFAOYSA-N

> <FORMULA>
C13H22O3

> <MOLECULAR_WEIGHT>
226.316

> <EXACT_MASS>
226.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.51940028675026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-hexyl-3-oxocyclopentane-1-carboxylate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.178093772333332

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.42957125126532

> <JCHEM_PKA_STRONGEST_BASIC>
-6.912221629593311

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
62.23490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-hexyl-3-oxocyclopentane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihydromethyljasmonate

> <CAS>
37172-53-5

$$$$