Mrv0541 05061305492D          

  9  9  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005622

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=C(O)C(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3

> <INCHI_KEY>
JHWFWLUAUPZUCP-UHFFFAOYSA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.1531

> <EXACT_MASS>
126.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.398618824718355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-2-hydroxycyclopent-2-en-1-one

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.210721344666667

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.386712245245489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6225120638416444

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
35.5901

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-2-hydroxycyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-ETHYL-2-HYDROXY-2-CYCLOPENTEN-1-ONE

> <CAS>
21835-01-8

> <SYNONYMS>
Enol-3-Ethyl-1,2-cyclopentanedione

$$$$