Mrv1652303192001423D          

 10 10  0  0  0  0            999 V2000
    2.9811    0.0923   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    1.0818    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -0.2554    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    0.4602    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -0.8514    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -0.4729   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.2635    0.0546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6754    0.3040   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    0.6348   -2.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    0.6319   -0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000544

> <DATABASE_NAME>
CDB

> <SMILES>
CCC[C@H]1CCCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3/t7-/m0/s1

> <INCHI_KEY>
FYTRVXSHONWYNE-ZETCQYMHSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.198

> <EXACT_MASS>
142.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.03312612111661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-6-propyloxan-2-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.9777860553333335

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041514602732156

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.4529

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-6-propyloxan-2-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000544

> <GENERIC_NAME>
5-Octanolide

$$$$