Mrv1533004241518482D          

 16 16  0  0  0  0            999 V2000
    0.6725   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -3.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -0.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006563

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC1C(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

> <INCHI_KEY>
KVWWIYGFBYDJQC-UHFFFAOYSA-N

> <FORMULA>
C13H22O3

> <MOLECULAR_WEIGHT>
226.316

> <EXACT_MASS>
226.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.23379713656594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(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>
62.20900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl dihydrojasmonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
METHYL DIHYDROJASMONATE

> <CAS>
24851-98-7

> <SYNONYMS>
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester; Hedione; methyl 2-(3-oxo-2-pentylcyclopentyl)acetate; methyl 3-oxo-2-pentylcyclopentaneacetate

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