Mrv0541 02241217142D          

  8  8  0  0  0  0            999 V2000
   -0.3709   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033498

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-6(2)4-3-5(7)8-6/h3-4H,1-2H3

> <INCHI_KEY>
YNKQMZRTPPVLLL-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.32451022184119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5-dimethyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.2337672816666665

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.827154536822736

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
30.3044

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5-dimethylfuran-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
5,5-Dimethyl-2(5H)-furanone

> <CAS>
20019-64-1

$$$$