Mrv0541 10111201382D          

 16 16  0  0  0  0            999 V2000
   -0.4119   -1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -0.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9071   -0.7213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7682   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    1.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
  9  8  1  1  0  0  0
 10  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB029750

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC[C@H]1[C@@H](CC(=O)OC)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1

> <INCHI_KEY>
KVWWIYGFBYDJQC-MNOVXSKESA-N

> <FORMULA>
C13H22O3

> <MOLECULAR_WEIGHT>
226.312

> <EXACT_MASS>
226.15689457

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.35157468361698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1R,2S)-3-oxo-2-pentylcyclopentyl]acetate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.922126590333333

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.878709455366441

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
62.209

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1R,2S)-3-oxo-2-pentylcyclopentyl]acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029750

> <GENERIC_NAME>
Methyl dihydroepijasmonate

$$$$