Mrv0541 02241212542D          

 15 16  0  0  0  0            999 V2000
   -3.6536    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -0.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026005

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC\C=C1/OC(=O)C2=C1CCC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O2/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(14)15-12/h6,8-9H,2-5,7H2,1H3/b12-9-

> <INCHI_KEY>
HMAYXYFQOZZPEZ-XFXZXTDPSA-N

> <FORMULA>
C13H16O2

> <MOLECULAR_WEIGHT>
204.2649

> <EXACT_MASS>
204.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.830669406345155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-pentylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.179563932

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.084769956599637

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.642100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-pentylidene-4,5-dihydro-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Validene 4,5-dihydrophthalide

$$$$