Mrv0541 02241215112D          

 12 12  0  0  0  0            999 V2000
   -1.0309    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  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
  6 12  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
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012860

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC1CC=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3

> <INCHI_KEY>
NEDIAPMWNCQWNW-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.59677997497928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-pentyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.098080208333333

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.27798894158561

> <JCHEM_PKA_STRONGEST_BASIC>
-6.800379144826258

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.7482

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
massoia lactone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012860

> <GENERIC_NAME>
5,6-Dihydro-6-pentyl-2H-pyran-2-one

$$$$