Mrv0541 02241211092D          

 12 12  0  0  0  0            999 V2000
   -2.4755   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -0.1237    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020431

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/CCC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3-

> <INCHI_KEY>
NKNGVPNCSFZRSM-ARJAWSKDSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.127419742962694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3Z)-hex-3-en-1-yl]oxolan-2-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.5050017286666666

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042574572591676

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.77150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3Z)-hex-3-en-1-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020431

> <GENERIC_NAME>
(xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone

$$$$