Mrv0541 02241223412D          

 14 15  0  0  0  0            999 V2000
    1.4489    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025435

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC\C=C1\OC(=O)C2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+

> <INCHI_KEY>
YHOZXUUDDDOBKS-DHZHZOJOSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.841844705562217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-butylidene-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.096916923666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.019097375020815

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.9245

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-butylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Sedanonic anhydride

$$$$