Mrv0541 05061310432D          

 14 14  0  0  0  0            999 V2000
    0.5893    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    5.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578    4.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    6.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    6.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    7.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    6.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005495

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC1CCCCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3

> <INCHI_KEY>
FRTMRFCNTDDSOB-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.38046141858746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hexyloxepan-2-one

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.756060715333333

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041498010585806

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.85690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hexyloxepan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
EPSILON-DODECALACTONE

> <CAS>
16429-21-3

> <SYNONYMS>
7-Hexyl-2-oxepanone

$$$$